For BMRB entry 25959: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.174 4.174 4.071 0.103 RESID 2 (R): CA 59.523 59.523 59.192 0.331 RESID 2 (R): CB 30.068 30.068 30.201 -0.133 RESID 2 (R): H 8.868 8.868 8.711 0.157 RESID 3 (Y): HA 4.283 4.283 4.261 0.022 RESID 3 (Y): CA 61.888 61.888 60.586 1.302 RESID 3 (Y): CB 38.367 38.367 38.017 0.351 RESID 3 (Y): H 8.358 8.358 8.530 -0.172 RESID 4 (Q): HA 3.752 3.752 3.846 -0.094 RESID 4 (Q): CA 58.954 58.954 59.005 -0.051 RESID 4 (Q): CB 28.291 28.291 27.758 0.533 RESID 4 (Q): H 8.314 8.314 7.978 0.336 RESID 5 (D): HA 4.412 4.412 4.406 0.006 RESID 5 (D): CA 57.034 57.034 57.180 -0.146 RESID 5 (D): CB 39.028 39.028 40.777 -1.749 RESID 5 (D): H 8.148 8.148 8.257 -0.109 RESID 6 (C): HA 4.186 4.186 4.065 0.121 RESID 6 (C): CA 60.303 60.303 62.549 -2.246 RESID 6 (C): CB 37.020 37.020 26.236 10.784 RESID 6 (C): H 8.207 8.207 7.959 0.248 RESID 7 (L): HA 3.703 3.703 3.775 -0.071 RESID 7 (L): CA 58.471 58.471 58.617 -0.146 RESID 7 (L): CB 42.118 42.118 41.763 0.355 RESID 7 (L): H 8.427 8.427 8.197 0.230 RESID 8 (S): HA 4.207 4.207 3.965 0.242 RESID 8 (S): CA 61.942 61.942 62.505 -0.563 RESID 8 (S): CB 62.941 62.941 62.560 0.381 RESID 8 (S): H 8.397 8.397 8.284 0.113 RESID 9 (E): HA 4.145 4.145 3.977 0.168 RESID 9 (E): CA 59.008 59.008 59.380 -0.372 RESID 9 (E): CB 27.929 27.929 29.746 -1.817 RESID 9 (E): H 8.121 8.121 7.940 0.181 RESID 10 (C): HA 4.253 4.253 4.072 0.181 RESID 10 (C): CA 59.671 59.671 62.826 -3.155 RESID 10 (C): CB 38.421 38.421 26.328 12.093 RESID 10 (C): H 8.396 8.396 8.483 -0.087 RESID 11 (N): HA 4.123 4.123 4.367 -0.244 RESID 11 (N): CA 57.101 57.101 56.555 0.546 RESID 11 (N): CB 38.725 38.725 38.567 0.158 RESID 11 (N): H 8.710 8.710 8.526 0.184 RESID 12 (S): HA 4.211 4.211 4.289 -0.078 RESID 12 (S): CA 61.961 61.961 60.831 1.130 RESID 12 (S): CB 62.948 62.948 63.116 -0.168 RESID 12 (S): H 8.029 8.029 8.141 -0.112 RESID 13 (R): HA 4.182 4.182 4.340 -0.158 RESID 13 (R): CA 59.154 59.154 58.613 0.541 RESID 13 (R): CB 30.091 30.091 30.968 -0.877 RESID 13 (R): H 7.955 7.955 7.716 0.239 RESID 14 (C): HA 4.732 4.732 4.685 0.047 RESID 14 (C): CB 37.752 37.752 25.711 12.041 RESID 14 (C): H 7.926 7.926 8.554 -0.628 RESID 15 (T): HA 4.117 4.117 4.078 0.039 RESID 15 (T): CA 64.667 64.667 64.742 -0.075 RESID 15 (T): CB 69.599 69.599 68.760 0.839 RESID 15 (T): H 7.641 7.641 8.174 -0.533 RESID 16 (Y): HA 4.428 4.428 4.383 0.045 RESID 16 (Y): CB 37.869 37.869 39.134 -1.265 RESID 16 (Y): H 7.370 7.370 7.520 -0.150 RESID 17 (I): HA 4.187 4.187 4.127 0.060 RESID 17 (I): CA 59.521 59.521 58.416 1.105 RESID 17 (I): CB 38.821 38.821 36.822 1.999 RESID 17 (I): H 7.385 7.385 7.540 -0.155 RESID 18 (P): HA 4.459 4.459 4.185 0.274 RESID 18 (P): CA 64.517 64.517 63.693 0.824 RESID 18 (P): CB 31.720 31.720 32.151 -0.431 RESID 19 (D): HA 4.824 4.824 4.593 0.231 RESID 19 (D): CB 41.791 41.791 41.241 0.550 RESID 19 (D): H 7.527 7.527 8.116 -0.589 RESID 20 (Y): HA 4.206 4.206 4.063 0.143 RESID 20 (Y): CA 61.913 61.913 62.004 -0.091 RESID 20 (Y): CB 38.618 38.618 38.242 0.376 RESID 20 (Y): H 8.858 8.858 8.867 -0.009 RESID 21 (A): HA 3.964 3.964 4.218 -0.254 RESID 21 (A): CA 55.366 55.366 55.291 0.075 RESID 21 (A): CB 18.060 18.060 17.717 0.343 RESID 21 (A): H 8.669 8.669 8.432 0.237 RESID 22 (G): CA 46.921 46.921 46.765 0.156 RESID 22 (G): H 8.106 8.106 7.906 0.200 RESID 23 (M): HA 3.983 3.983 4.169 -0.186 RESID 23 (M): CA 60.246 60.246 58.459 1.787 RESID 23 (M): CB 31.953 31.953 32.681 -0.728 RESID 23 (M): H 8.406 8.406 8.189 0.217 RESID 24 (R): HA 3.795 3.795 4.045 -0.250 RESID 24 (R): CA 58.767 58.767 59.495 -0.728 RESID 24 (R): CB 29.097 29.097 30.330 -1.233 RESID 24 (R): H 8.411 8.411 8.237 0.174 RESID 25 (A): HA 4.133 4.133 4.143 -0.010 RESID 25 (A): CA 54.891 54.891 55.044 -0.153 RESID 25 (A): CB 18.060 18.060 18.113 -0.053 RESID 25 (A): H 8.004 8.004 8.254 -0.250 RESID 26 (C): HA 4.138 4.138 4.157 -0.019 RESID 26 (C): CA 60.160 60.160 62.374 -2.214 RESID 26 (C): CB 35.207 35.207 26.480 8.727 RESID 26 (C): H 7.761 7.761 7.931 -0.170 RESID 27 (I): HA 3.725 3.725 3.948 -0.223 RESID 27 (I): CA 65.188 65.188 64.615 0.573 RESID 27 (I): CB 38.232 38.232 37.797 0.435 RESID 27 (I): H 8.363 8.363 8.378 -0.015 RESID 28 (G): CA 46.835 46.835 46.940 -0.105 RESID 28 (G): H 8.037 8.037 8.107 -0.070 RESID 29 (L): HA 4.380 4.380 4.691 -0.311 RESID 29 (L): CA 55.833 55.833 55.729 0.104 RESID 29 (L): CB 42.688 42.688 42.892 -0.204 RESID 29 (L): H 7.457 7.457 7.841 -0.384 RESID 30 (C): HA 4.497 4.497 4.053 0.444 RESID 30 (C): CB 38.468 38.468 25.603 12.865 RESID 30 (C): H 7.869 7.869 8.294 -0.425 RESID 31 (A): HA 4.259 4.259 4.097 0.162 RESID 31 (A): CA 57.288 57.288 56.860 0.428 RESID 31 (A): CB 15.569 15.569 16.070 -0.501 RESID 31 (A): H 8.506 8.506 7.838 0.668 RESID 32 (P): HA 4.374 4.374 4.142 0.232 RESID 32 (P): CA 66.018 66.018 66.009 0.009 RESID 32 (P): CB 30.645 30.645 31.161 -0.516 RESID 33 (A): HA 4.241 4.241 4.095 0.146 RESID 33 (A): CA 54.851 54.851 54.992 -0.141 RESID 33 (A): CB 18.667 18.667 18.148 0.519 RESID 33 (A): H 7.427 7.427 8.056 -0.629 RESID 34 (C): HA 4.797 4.797 4.279 0.518 RESID 34 (C): CB 39.519 39.519 26.188 13.331 RESID 34 (C): H 8.137 8.137 8.026 0.111 RESID 35 (L): HA 4.299 4.299 4.236 0.063 RESID 35 (L): CA 57.660 57.660 57.607 0.053 RESID 35 (L): CB 42.671 42.671 42.123 0.548 RESID 35 (L): H 7.968 7.968 8.973 -1.005 RESID 36 (T): HA 4.372 4.372 4.207 0.165 RESID 36 (T): CA 62.615 62.615 65.885 -3.270 RESID 36 (T): CB 69.567 69.567 68.872 0.695 RESID 36 (T): H 7.771 7.771 8.214 -0.443 RESID 37 (S): HA 4.535 4.535 4.434 0.101 RESID 37 (S): CB 64.134 64.134 63.785 0.349 RESID 37 (S): H 7.987 7.987 7.777 0.210 N HA C CA CB H RESID 3 (Y): ----- 0.022 ----- 1.302 0.351 -0.172 RESID 4 (Q): ----- -0.094 ----- -0.051 0.533 0.336 RESID 5 (D): ----- 0.006 ----- -0.146 -1.749 -0.109 RESID 6 (C): ----- 0.121 ----- -2.246 10.784 0.248 RESID 7 (L): ----- -0.071 ----- -0.146 0.355 0.230 RESID 8 (S): ----- 0.242 ----- -0.563 0.381 0.113 RESID 9 (E): ----- 0.168 ----- -0.372 -1.817 0.181 RESID 10 (C): ----- 0.181 ----- -3.155 12.093 -0.087 RESID 11 (N): ----- -0.244 ----- 0.546 0.158 0.184 RESID 12 (S): ----- -0.078 ----- 1.130 -0.168 -0.112 RESID 13 (R): ----- -0.158 ----- 0.541 -0.877 0.239 RESID 14 (C): ----- 0.047 ----- ----- 12.041 -0.628 RESID 15 (T): ----- 0.039 ----- -0.075 0.839 -0.533 RESID 16 (Y): ----- 0.045 ----- ----- -1.265 -0.150 RESID 17 (I): ----- 0.060 ----- 1.105 1.999 -0.155 RESID 18 (P): ----- 0.274 ----- 0.824 -0.431 ----- RESID 19 (D): ----- 0.231 ----- ----- 0.550 -0.589 RESID 20 (Y): ----- 0.143 ----- -0.091 0.376 -0.009 RESID 21 (A): ----- -0.254 ----- 0.075 0.343 0.237 RESID 22 (G): ----- ----- ----- 0.156 ----- 0.200 RESID 23 (M): ----- -0.186 ----- 1.787 -0.728 0.217 RESID 24 (R): ----- -0.250 ----- -0.728 -1.233 0.174 RESID 25 (A): ----- -0.010 ----- -0.153 -0.053 -0.250 RESID 26 (C): ----- -0.019 ----- -2.214 8.727 -0.170 RESID 27 (I): ----- -0.223 ----- 0.573 0.435 -0.015 RESID 28 (G): ----- ----- ----- -0.105 ----- -0.070 RESID 29 (L): ----- -0.311 ----- 0.104 -0.204 -0.384 RESID 30 (C): ----- 0.444 ----- ----- 12.865 -0.425 RESID 31 (A): ----- 0.162 ----- 0.428 -0.501 0.668 RESID 32 (P): ----- 0.232 ----- 0.009 -0.516 ----- RESID 33 (A): ----- 0.146 ----- -0.141 0.519 -0.629 RESID 34 (C): ----- 0.518 ----- ----- 13.331 0.111 RESID 35 (L): ----- 0.063 ----- 0.053 0.548 -1.005 RESID 36 (T): ----- 0.165 ----- -3.270 0.695 -0.443 RESID 37 (S): ----- 0.101 ----- ----- 0.349 0.210 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.196 ppm Count: 38 Average Difference: -0.061 +/- 0.189 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.169 ppm Count: 30 Average Difference: 0.150 +/- 1.179 ppm DATA CS_STAT_INFO CB RMS: 4.988 ppm Count: 34 Average Difference: -2.018 +/- 4.630 ppm DATA CS_STAT_INFO HN RMS: 0.353 ppm Count: 34 Average Difference: 0.071 +/- 0.350 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.174 4.174 3.992 0.182 RESID 2 (R): CA 59.523 59.523 59.770 -0.248 RESID 2 (R): CB 30.068 30.068 30.308 -0.240 RESID 2 (R): H 8.868 8.868 8.707 0.161 RESID 3 (Y): HA 4.283 4.283 4.193 0.090 RESID 3 (Y): CA 61.888 61.888 61.225 0.663 RESID 3 (Y): CB 38.367 38.367 38.418 -0.051 RESID 3 (Y): H 8.358 8.358 8.414 -0.056 RESID 4 (Q): HA 3.752 3.752 3.816 -0.064 RESID 4 (Q): CA 58.954 58.954 59.057 -0.103 RESID 4 (Q): CB 28.291 28.291 27.822 0.469 RESID 4 (Q): H 8.314 8.314 8.109 0.205 RESID 5 (D): HA 4.412 4.412 4.394 0.018 RESID 5 (D): CA 57.034 57.034 57.521 -0.487 RESID 5 (D): CB 39.028 39.028 41.032 -2.004 RESID 5 (D): H 8.148 8.148 8.246 -0.098 RESID 6 (C): HA 4.186 4.186 4.161 0.025 RESID 6 (C): CA 60.303 60.303 62.762 -2.459 RESID 6 (C): CB 37.020 37.020 26.308 10.712 RESID 6 (C): H 8.207 8.207 7.917 0.290 RESID 7 (L): HA 3.703 3.703 4.022 -0.319 RESID 7 (L): CA 58.471 58.471 57.516 0.955 RESID 7 (L): CB 42.118 42.118 40.010 2.108 RESID 7 (L): H 8.427 8.427 8.179 0.248 RESID 8 (S): HA 4.207 4.207 4.011 0.196 RESID 8 (S): CA 61.942 61.942 62.340 -0.397 RESID 8 (S): CB 62.941 62.941 62.705 0.236 RESID 8 (S): H 8.397 8.397 8.239 0.158 RESID 9 (E): HA 4.145 4.145 3.946 0.199 RESID 9 (E): CA 59.008 59.008 59.334 -0.326 RESID 9 (E): CB 27.929 27.929 29.582 -1.653 RESID 9 (E): H 8.121 8.121 7.970 0.151 RESID 10 (C): HA 4.253 4.253 4.090 0.163 RESID 10 (C): CA 59.671 59.671 62.827 -3.156 RESID 10 (C): CB 38.421 38.421 26.465 11.956 RESID 10 (C): H 8.396 8.396 8.184 0.212 RESID 11 (N): HA 4.123 4.123 4.307 -0.184 RESID 11 (N): CA 57.101 57.101 56.775 0.326 RESID 11 (N): CB 38.725 38.725 38.537 0.188 RESID 11 (N): H 8.710 8.710 8.611 0.099 RESID 12 (S): HA 4.211 4.211 4.266 -0.055 RESID 12 (S): CA 61.961 61.961 60.812 1.149 RESID 12 (S): CB 62.948 62.948 63.013 -0.065 RESID 12 (S): H 8.029 8.029 8.031 -0.002 RESID 13 (R): HA 4.182 4.182 4.330 -0.148 RESID 13 (R): CA 59.154 59.154 58.399 0.755 RESID 13 (R): CB 30.091 30.091 30.975 -0.884 RESID 13 (R): H 7.955 7.955 7.799 0.156 RESID 14 (C): HA 4.732 4.732 4.718 0.014 RESID 14 (C): CB 37.752 37.752 25.930 11.822 RESID 14 (C): H 7.926 7.926 8.552 -0.626 RESID 15 (T): HA 4.117 4.117 4.137 -0.020 RESID 15 (T): CA 64.667 64.667 64.099 0.568 RESID 15 (T): CB 69.599 69.599 68.358 1.241 RESID 15 (T): H 7.641 7.641 8.240 -0.599 RESID 16 (Y): HA 4.428 4.428 4.385 0.043 RESID 16 (Y): CB 37.869 37.869 39.130 -1.262 RESID 16 (Y): H 7.370 7.370 7.472 -0.102 RESID 17 (I): HA 4.187 4.187 4.014 0.173 RESID 17 (I): CA 59.521 59.521 58.198 1.323 RESID 17 (I): CB 38.821 38.821 36.682 2.139 RESID 17 (I): H 7.385 7.385 7.547 -0.162 RESID 18 (P): HA 4.459 4.459 4.196 0.263 RESID 18 (P): CA 64.517 64.517 63.442 1.075 RESID 18 (P): CB 31.720 31.720 31.970 -0.250 RESID 19 (D): HA 4.824 4.824 4.511 0.313 RESID 19 (D): CB 41.791 41.791 40.413 1.378 RESID 19 (D): H 7.527 7.527 8.150 -0.623 RESID 20 (Y): HA 4.206 4.206 4.016 0.190 RESID 20 (Y): CA 61.913 61.913 62.167 -0.254 RESID 20 (Y): CB 38.618 38.618 37.474 1.144 RESID 20 (Y): H 8.858 8.858 8.500 0.358 RESID 21 (A): HA 3.964 3.964 4.127 -0.163 RESID 21 (A): CA 55.366 55.366 55.653 -0.287 RESID 21 (A): CB 18.060 18.060 17.478 0.582 RESID 21 (A): H 8.669 8.669 8.562 0.107 RESID 22 (G): CA 46.921 46.921 46.900 0.021 RESID 22 (G): H 8.106 8.106 8.383 -0.277 RESID 23 (M): HA 3.983 3.983 4.062 -0.079 RESID 23 (M): CA 60.246 60.246 58.706 1.540 RESID 23 (M): CB 31.953 31.953 32.598 -0.645 RESID 23 (M): H 8.406 8.406 8.423 -0.017 RESID 24 (R): HA 3.795 3.795 3.945 -0.150 RESID 24 (R): CA 58.767 58.767 59.760 -0.993 RESID 24 (R): CB 29.097 29.097 30.277 -1.180 RESID 24 (R): H 8.411 8.411 8.520 -0.109 RESID 25 (A): HA 4.133 4.133 4.123 0.010 RESID 25 (A): CA 54.891 54.891 54.969 -0.078 RESID 25 (A): CB 18.060 18.060 18.077 -0.017 RESID 25 (A): H 8.004 8.004 8.302 -0.298 RESID 26 (C): HA 4.138 4.138 4.189 -0.051 RESID 26 (C): CA 60.160 60.160 62.228 -2.068 RESID 26 (C): CB 35.207 35.207 26.674 8.533 RESID 26 (C): H 7.761 7.761 7.975 -0.214 RESID 27 (I): HA 3.725 3.725 3.802 -0.077 RESID 27 (I): CA 65.188 65.188 64.874 0.314 RESID 27 (I): CB 38.232 38.232 37.663 0.569 RESID 27 (I): H 8.363 8.363 8.667 -0.304 RESID 28 (G): CA 46.835 46.835 46.767 0.068 RESID 28 (G): H 8.037 8.037 8.228 -0.191 RESID 29 (L): HA 4.380 4.380 4.658 -0.278 RESID 29 (L): CA 55.833 55.833 55.266 0.567 RESID 29 (L): CB 42.688 42.688 42.520 0.168 RESID 29 (L): H 7.457 7.457 7.719 -0.262 RESID 30 (C): HA 4.497 4.497 4.048 0.449 RESID 30 (C): CB 38.468 38.468 25.462 13.006 RESID 30 (C): H 7.869 7.869 8.187 -0.318 RESID 31 (A): HA 4.259 4.259 4.050 0.209 RESID 31 (A): CA 57.288 57.288 56.896 0.392 RESID 31 (A): CB 15.569 15.569 16.111 -0.542 RESID 31 (A): H 8.506 8.506 8.098 0.408 RESID 32 (P): HA 4.374 4.374 4.145 0.229 RESID 32 (P): CA 66.018 66.018 66.030 -0.012 RESID 32 (P): CB 30.645 30.645 31.191 -0.545 RESID 33 (A): HA 4.241 4.241 4.136 0.105 RESID 33 (A): CA 54.851 54.851 54.961 -0.110 RESID 33 (A): CB 18.667 18.667 18.188 0.479 RESID 33 (A): H 7.427 7.427 8.078 -0.651 RESID 34 (C): HA 4.797 4.797 4.291 0.506 RESID 34 (C): CB 39.519 39.519 26.169 13.350 RESID 34 (C): H 8.137 8.137 8.159 -0.022 RESID 35 (L): HA 4.299 4.299 4.203 0.096 RESID 35 (L): CA 57.660 57.660 57.908 -0.248 RESID 35 (L): CB 42.671 42.671 42.507 0.164 RESID 35 (L): H 7.968 7.968 8.691 -0.723 RESID 36 (T): HA 4.372 4.372 4.168 0.204 RESID 36 (T): CA 62.615 62.615 65.177 -2.562 RESID 36 (T): CB 69.567 69.567 69.133 0.434 RESID 36 (T): H 7.771 7.771 8.001 -0.230 RESID 37 (S): HA 4.535 4.535 4.502 0.033 RESID 37 (S): CB 64.134 64.134 64.043 0.091 RESID 37 (S): H 7.987 7.987 7.793 0.194 N HA C CA CB H RESID 3 (Y): ----- 0.090 ----- 0.663 -0.051 -0.056 RESID 4 (Q): ----- -0.064 ----- -0.103 0.469 0.205 RESID 5 (D): ----- 0.018 ----- -0.487 -2.004 -0.098 RESID 6 (C): ----- 0.025 ----- -2.459 10.712 0.290 RESID 7 (L): ----- -0.319 ----- 0.955 2.108 0.248 RESID 8 (S): ----- 0.196 ----- -0.397 0.236 0.158 RESID 9 (E): ----- 0.199 ----- -0.326 -1.653 0.151 RESID 10 (C): ----- 0.163 ----- -3.156 11.956 0.212 RESID 11 (N): ----- -0.184 ----- 0.326 0.188 0.099 RESID 12 (S): ----- -0.055 ----- 1.149 -0.065 -0.002 RESID 13 (R): ----- -0.148 ----- 0.755 -0.884 0.156 RESID 14 (C): ----- 0.014 ----- ----- 11.822 -0.626 RESID 15 (T): ----- -0.020 ----- 0.568 1.241 -0.599 RESID 16 (Y): ----- 0.043 ----- ----- -1.262 -0.102 RESID 17 (I): ----- 0.173 ----- 1.323 2.139 -0.162 RESID 18 (P): ----- 0.263 ----- 1.075 -0.250 ----- RESID 19 (D): ----- 0.313 ----- ----- 1.378 -0.623 RESID 20 (Y): ----- 0.190 ----- -0.254 1.144 0.358 RESID 21 (A): ----- -0.163 ----- -0.287 0.582 0.107 RESID 22 (G): ----- ----- ----- 0.021 ----- -0.277 RESID 23 (M): ----- -0.079 ----- 1.540 -0.645 -0.017 RESID 24 (R): ----- -0.150 ----- -0.993 -1.180 -0.109 RESID 25 (A): ----- 0.010 ----- -0.078 -0.017 -0.298 RESID 26 (C): ----- -0.051 ----- -2.068 8.533 -0.214 RESID 27 (I): ----- -0.077 ----- 0.314 0.569 -0.304 RESID 28 (G): ----- ----- ----- 0.068 ----- -0.191 RESID 29 (L): ----- -0.278 ----- 0.567 0.168 -0.262 RESID 30 (C): ----- 0.449 ----- ----- 13.006 -0.318 RESID 31 (A): ----- 0.209 ----- 0.392 -0.542 0.408 RESID 32 (P): ----- 0.229 ----- -0.012 -0.545 ----- RESID 33 (A): ----- 0.105 ----- -0.110 0.479 -0.651 RESID 34 (C): ----- 0.506 ----- ----- 13.350 -0.022 RESID 35 (L): ----- 0.096 ----- -0.248 0.164 -0.723 RESID 36 (T): ----- 0.204 ----- -2.562 0.434 -0.230 RESID 37 (S): ----- 0.033 ----- ----- 0.091 0.194 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.194 ppm Count: 38 Average Difference: -0.074 +/- 0.182 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.128 ppm Count: 30 Average Difference: 0.136 +/- 1.139 ppm DATA CS_STAT_INFO CB RMS: 4.984 ppm Count: 34 Average Difference: -2.101 +/- 4.587 ppm DATA CS_STAT_INFO HN RMS: 0.316 ppm Count: 34 Average Difference: 0.092 +/- 0.307 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.174 4.174 4.200 -0.026 RESID 2 (R): CA 59.523 59.523 58.615 0.908 RESID 2 (R): CB 30.068 30.068 30.112 -0.044 RESID 2 (R): H 8.868 8.868 8.679 0.189 RESID 3 (Y): HA 4.283 4.283 4.188 0.095 RESID 3 (Y): CA 61.888 61.888 61.630 0.258 RESID 3 (Y): CB 38.367 38.367 38.315 0.052 RESID 3 (Y): H 8.358 8.358 8.480 -0.122 RESID 4 (Q): HA 3.752 3.752 3.902 -0.150 RESID 4 (Q): CA 58.954 58.954 59.853 -0.899 RESID 4 (Q): CB 28.291 28.291 28.104 0.187 RESID 4 (Q): H 8.314 8.314 8.521 -0.206 RESID 5 (D): HA 4.412 4.412 4.370 0.042 RESID 5 (D): CA 57.034 57.034 57.469 -0.435 RESID 5 (D): CB 39.028 39.028 41.305 -2.277 RESID 5 (D): H 8.148 8.148 8.182 -0.034 RESID 6 (C): HA 4.186 4.186 4.195 -0.009 RESID 6 (C): CA 60.303 60.303 62.795 -2.492 RESID 6 (C): CB 37.020 37.020 26.394 10.626 RESID 6 (C): H 8.207 8.207 7.903 0.304 RESID 7 (L): HA 3.703 3.703 3.858 -0.155 RESID 7 (L): CA 58.471 58.471 57.898 0.573 RESID 7 (L): CB 42.118 42.118 41.306 0.812 RESID 7 (L): H 8.427 8.427 8.159 0.268 RESID 8 (S): HA 4.207 4.207 3.992 0.215 RESID 8 (S): CA 61.942 61.942 62.248 -0.306 RESID 8 (S): CB 62.941 62.941 62.791 0.150 RESID 8 (S): H 8.397 8.397 8.378 0.019 RESID 9 (E): HA 4.145 4.145 3.969 0.176 RESID 9 (E): CA 59.008 59.008 59.620 -0.612 RESID 9 (E): CB 27.929 27.929 29.483 -1.554 RESID 9 (E): H 8.121 8.121 8.014 0.107 RESID 10 (C): HA 4.253 4.253 4.104 0.149 RESID 10 (C): CA 59.671 59.671 63.109 -3.438 RESID 10 (C): CB 38.421 38.421 26.378 12.043 RESID 10 (C): H 8.396 8.396 8.621 -0.225 RESID 11 (N): HA 4.123 4.123 4.357 -0.234 RESID 11 (N): CA 57.101 57.101 56.605 0.497 RESID 11 (N): CB 38.725 38.725 38.170 0.554 RESID 11 (N): H 8.710 8.710 8.611 0.099 RESID 12 (S): HA 4.211 4.211 4.226 -0.015 RESID 12 (S): CA 61.961 61.961 60.806 1.155 RESID 12 (S): CB 62.948 62.948 63.147 -0.199 RESID 12 (S): H 8.029 8.029 8.057 -0.028 RESID 13 (R): HA 4.182 4.182 4.350 -0.168 RESID 13 (R): CA 59.154 59.154 58.697 0.457 RESID 13 (R): CB 30.091 30.091 30.916 -0.825 RESID 13 (R): H 7.955 7.955 7.793 0.162 RESID 14 (C): HA 4.732 4.732 4.737 -0.005 RESID 14 (C): CB 37.752 37.752 26.280 11.472 RESID 14 (C): H 7.926 7.926 8.382 -0.456 RESID 15 (T): HA 4.117 4.117 4.099 0.018 RESID 15 (T): CA 64.667 64.667 64.693 -0.026 RESID 15 (T): CB 69.599 69.599 68.564 1.034 RESID 15 (T): H 7.641 7.641 8.126 -0.485 RESID 16 (Y): HA 4.428 4.428 4.414 0.014 RESID 16 (Y): CB 37.869 37.869 39.094 -1.225 RESID 16 (Y): H 7.370 7.370 7.585 -0.215 RESID 17 (I): HA 4.187 4.187 4.033 0.154 RESID 17 (I): CA 59.521 59.521 58.495 1.026 RESID 17 (I): CB 38.821 38.821 36.724 2.097 RESID 17 (I): H 7.385 7.385 7.572 -0.187 RESID 18 (P): HA 4.459 4.459 4.232 0.227 RESID 18 (P): CA 64.517 64.517 63.312 1.205 RESID 18 (P): CB 31.720 31.720 32.084 -0.364 RESID 19 (D): HA 4.824 4.824 4.382 0.442 RESID 19 (D): CB 41.791 41.791 41.025 0.766 RESID 19 (D): H 7.527 7.527 8.248 -0.721 RESID 20 (Y): HA 4.206 4.206 3.995 0.211 RESID 20 (Y): CA 61.913 61.913 61.623 0.290 RESID 20 (Y): CB 38.618 38.618 38.031 0.587 RESID 20 (Y): H 8.858 8.858 8.416 0.442 RESID 21 (A): HA 3.964 3.964 4.089 -0.125 RESID 21 (A): CA 55.366 55.366 55.509 -0.143 RESID 21 (A): CB 18.060 18.060 17.416 0.644 RESID 21 (A): H 8.669 8.669 8.611 0.058 RESID 22 (G): CA 46.921 46.921 47.012 -0.091 RESID 22 (G): H 8.106 8.106 8.506 -0.400 RESID 23 (M): HA 3.983 3.983 4.123 -0.140 RESID 23 (M): CA 60.246 60.246 58.342 1.904 RESID 23 (M): CB 31.953 31.953 32.574 -0.621 RESID 23 (M): H 8.406 8.406 7.988 0.418 RESID 24 (R): HA 3.795 3.795 4.037 -0.242 RESID 24 (R): CA 58.767 58.767 59.576 -0.809 RESID 24 (R): CB 29.097 29.097 30.148 -1.051 RESID 24 (R): H 8.411 8.411 8.247 0.164 RESID 25 (A): HA 4.133 4.133 4.168 -0.035 RESID 25 (A): CA 54.891 54.891 55.013 -0.122 RESID 25 (A): CB 18.060 18.060 18.089 -0.029 RESID 25 (A): H 8.004 8.004 8.483 -0.479 RESID 26 (C): HA 4.138 4.138 4.169 -0.031 RESID 26 (C): CA 60.160 60.160 62.456 -2.296 RESID 26 (C): CB 35.207 35.207 26.613 8.594 RESID 26 (C): H 7.761 7.761 8.081 -0.320 RESID 27 (I): HA 3.725 3.725 3.771 -0.046 RESID 27 (I): CA 65.188 65.188 64.847 0.341 RESID 27 (I): CB 38.232 38.232 37.614 0.618 RESID 27 (I): H 8.363 8.363 8.205 0.158 RESID 28 (G): CA 46.835 46.835 46.778 0.057 RESID 28 (G): H 8.037 8.037 8.080 -0.043 RESID 29 (L): HA 4.380 4.380 4.619 -0.239 RESID 29 (L): CA 55.833 55.833 55.465 0.368 RESID 29 (L): CB 42.688 42.688 42.587 0.100 RESID 29 (L): H 7.457 7.457 7.818 -0.361 RESID 30 (C): HA 4.497 4.497 4.032 0.465 RESID 30 (C): CB 38.468 38.468 25.473 12.995 RESID 30 (C): H 7.869 7.869 8.181 -0.312 RESID 31 (A): HA 4.259 4.259 4.017 0.242 RESID 31 (A): CA 57.288 57.288 56.855 0.433 RESID 31 (A): CB 15.569 15.569 16.094 -0.525 RESID 31 (A): H 8.506 8.506 8.074 0.432 RESID 32 (P): HA 4.374 4.374 4.124 0.250 RESID 32 (P): CA 66.018 66.018 66.161 -0.143 RESID 32 (P): CB 30.645 30.645 31.162 -0.517 RESID 33 (A): HA 4.241 4.241 4.231 0.011 RESID 33 (A): CA 54.851 54.851 55.112 -0.261 RESID 33 (A): CB 18.667 18.667 18.127 0.540 RESID 33 (A): H 7.427 7.427 8.127 -0.700 RESID 34 (C): HA 4.797 4.797 4.282 0.515 RESID 34 (C): CB 39.519 39.519 25.604 13.915 RESID 34 (C): H 8.137 8.137 8.223 -0.086 RESID 35 (L): HA 4.299 4.299 4.209 0.090 RESID 35 (L): CA 57.660 57.660 57.661 -0.001 RESID 35 (L): CB 42.671 42.671 42.538 0.133 RESID 35 (L): H 7.968 7.968 8.856 -0.888 RESID 36 (T): HA 4.372 4.372 4.084 0.288 RESID 36 (T): CA 62.615 62.615 64.889 -2.274 RESID 36 (T): CB 69.567 69.567 68.977 0.590 RESID 36 (T): H 7.771 7.771 8.150 -0.379 RESID 37 (S): HA 4.535 4.535 4.434 0.101 RESID 37 (S): CB 64.134 64.134 64.379 -0.245 RESID 37 (S): H 7.987 7.987 8.070 -0.083 N HA C CA CB H RESID 3 (Y): ----- 0.095 ----- 0.258 0.052 -0.122 RESID 4 (Q): ----- -0.150 ----- -0.899 0.187 -0.206 RESID 5 (D): ----- 0.042 ----- -0.435 -2.277 -0.034 RESID 6 (C): ----- -0.009 ----- -2.492 10.626 0.304 RESID 7 (L): ----- -0.155 ----- 0.573 0.812 0.268 RESID 8 (S): ----- 0.215 ----- -0.306 0.150 0.019 RESID 9 (E): ----- 0.176 ----- -0.612 -1.554 0.107 RESID 10 (C): ----- 0.149 ----- -3.438 12.043 -0.225 RESID 11 (N): ----- -0.234 ----- 0.497 0.554 0.099 RESID 12 (S): ----- -0.015 ----- 1.155 -0.199 -0.028 RESID 13 (R): ----- -0.168 ----- 0.457 -0.825 0.162 RESID 14 (C): ----- -0.005 ----- ----- 11.472 -0.456 RESID 15 (T): ----- 0.018 ----- -0.026 1.034 -0.485 RESID 16 (Y): ----- 0.014 ----- ----- -1.225 -0.215 RESID 17 (I): ----- 0.154 ----- 1.026 2.097 -0.187 RESID 18 (P): ----- 0.227 ----- 1.205 -0.364 ----- RESID 19 (D): ----- 0.442 ----- ----- 0.766 -0.721 RESID 20 (Y): ----- 0.211 ----- 0.290 0.587 0.442 RESID 21 (A): ----- -0.125 ----- -0.143 0.644 0.058 RESID 22 (G): ----- ----- ----- -0.091 ----- -0.400 RESID 23 (M): ----- -0.140 ----- 1.904 -0.621 0.418 RESID 24 (R): ----- -0.242 ----- -0.809 -1.051 0.164 RESID 25 (A): ----- -0.035 ----- -0.122 -0.029 -0.479 RESID 26 (C): ----- -0.031 ----- -2.296 8.594 -0.320 RESID 27 (I): ----- -0.046 ----- 0.341 0.618 0.158 RESID 28 (G): ----- ----- ----- 0.057 ----- -0.043 RESID 29 (L): ----- -0.239 ----- 0.368 0.100 -0.361 RESID 30 (C): ----- 0.465 ----- ----- 12.995 -0.312 RESID 31 (A): ----- 0.242 ----- 0.433 -0.525 0.432 RESID 32 (P): ----- 0.250 ----- -0.143 -0.517 ----- RESID 33 (A): ----- 0.011 ----- -0.261 0.540 -0.700 RESID 34 (C): ----- 0.515 ----- ----- 13.915 -0.086 RESID 35 (L): ----- 0.090 ----- -0.001 0.133 -0.888 RESID 36 (T): ----- 0.288 ----- -2.274 0.590 -0.379 RESID 37 (S): ----- 0.101 ----- ----- -0.245 -0.083 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.202 ppm Count: 38 Average Difference: -0.073 +/- 0.191 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.160 ppm Count: 30 Average Difference: 0.163 +/- 1.168 ppm DATA CS_STAT_INFO CB RMS: 4.991 ppm Count: 34 Average Difference: -2.030 +/- 4.628 ppm DATA CS_STAT_INFO HN RMS: 0.350 ppm Count: 34 Average Difference: 0.115 +/- 0.336 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.174 4.174 3.992 0.182 RESID 2 (R): CA 59.523 59.523 59.498 0.025 RESID 2 (R): CB 30.068 30.068 30.148 -0.080 RESID 2 (R): H 8.868 8.868 8.674 0.194 RESID 3 (Y): HA 4.283 4.283 4.051 0.232 RESID 3 (Y): CA 61.888 61.888 62.074 -0.186 RESID 3 (Y): CB 38.367 38.367 38.176 0.191 RESID 3 (Y): H 8.358 8.358 8.636 -0.278 RESID 4 (Q): HA 3.752 3.752 4.000 -0.248 RESID 4 (Q): CA 58.954 58.954 59.396 -0.442 RESID 4 (Q): CB 28.291 28.291 28.065 0.226 RESID 4 (Q): H 8.314 8.314 8.704 -0.390 RESID 5 (D): HA 4.412 4.412 4.360 0.052 RESID 5 (D): CA 57.034 57.034 57.278 -0.243 RESID 5 (D): CB 39.028 39.028 41.191 -2.163 RESID 5 (D): H 8.148 8.148 8.093 0.055 RESID 6 (C): HA 4.186 4.186 4.135 0.051 RESID 6 (C): CA 60.303 60.303 62.924 -2.621 RESID 6 (C): CB 37.020 37.020 26.272 10.748 RESID 6 (C): H 8.207 8.207 8.318 -0.111 RESID 7 (L): HA 3.703 3.703 3.936 -0.233 RESID 7 (L): CA 58.471 58.471 57.690 0.781 RESID 7 (L): CB 42.118 42.118 40.615 1.503 RESID 7 (L): H 8.427 8.427 8.139 0.288 RESID 8 (S): HA 4.207 4.207 3.971 0.236 RESID 8 (S): CA 61.942 61.942 62.239 -0.297 RESID 8 (S): CB 62.941 62.941 63.107 -0.166 RESID 8 (S): H 8.397 8.397 8.478 -0.081 RESID 9 (E): HA 4.145 4.145 3.964 0.181 RESID 9 (E): CA 59.008 59.008 59.549 -0.541 RESID 9 (E): CB 27.929 27.929 29.402 -1.473 RESID 9 (E): H 8.121 8.121 8.073 0.048 RESID 10 (C): HA 4.253 4.253 4.077 0.176 RESID 10 (C): CA 59.671 59.671 62.402 -2.731 RESID 10 (C): CB 38.421 38.421 26.261 12.160 RESID 10 (C): H 8.396 8.396 8.147 0.249 RESID 11 (N): HA 4.123 4.123 4.363 -0.240 RESID 11 (N): CA 57.101 57.101 56.615 0.486 RESID 11 (N): CB 38.725 38.725 38.416 0.308 RESID 11 (N): H 8.710 8.710 8.493 0.217 RESID 12 (S): HA 4.211 4.211 4.281 -0.070 RESID 12 (S): CA 61.961 61.961 60.788 1.173 RESID 12 (S): CB 62.948 62.948 62.957 -0.009 RESID 12 (S): H 8.029 8.029 8.198 -0.169 RESID 13 (R): HA 4.182 4.182 4.374 -0.192 RESID 13 (R): CA 59.154 59.154 58.420 0.734 RESID 13 (R): CB 30.091 30.091 30.827 -0.736 RESID 13 (R): H 7.955 7.955 7.856 0.099 RESID 14 (C): HA 4.732 4.732 4.676 0.056 RESID 14 (C): CB 37.752 37.752 26.196 11.556 RESID 14 (C): H 7.926 7.926 8.451 -0.525 RESID 15 (T): HA 4.117 4.117 4.074 0.043 RESID 15 (T): CA 64.667 64.667 64.476 0.191 RESID 15 (T): CB 69.599 69.599 68.517 1.082 RESID 15 (T): H 7.641 7.641 8.126 -0.485 RESID 16 (Y): HA 4.428 4.428 4.400 0.028 RESID 16 (Y): CB 37.869 37.869 38.999 -1.130 RESID 16 (Y): H 7.370 7.370 7.549 -0.179 RESID 17 (I): HA 4.187 4.187 4.186 0.001 RESID 17 (I): CA 59.521 59.521 59.220 0.301 RESID 17 (I): CB 38.821 38.821 38.250 0.571 RESID 17 (I): H 7.385 7.385 7.494 -0.109 RESID 18 (P): HA 4.459 4.459 4.372 0.087 RESID 18 (P): CA 64.517 64.517 63.433 1.084 RESID 18 (P): CB 31.720 31.720 31.880 -0.160 RESID 19 (D): HA 4.824 4.824 4.671 0.153 RESID 19 (D): CB 41.791 41.791 40.326 1.465 RESID 19 (D): H 7.527 7.527 8.306 -0.779 RESID 20 (Y): HA 4.206 4.206 3.953 0.253 RESID 20 (Y): CA 61.913 61.913 62.722 -0.809 RESID 20 (Y): CB 38.618 38.618 38.493 0.125 RESID 20 (Y): H 8.858 8.858 8.932 -0.074 RESID 21 (A): HA 3.964 3.964 4.020 -0.056 RESID 21 (A): CA 55.366 55.366 55.724 -0.358 RESID 21 (A): CB 18.060 18.060 17.408 0.652 RESID 21 (A): H 8.669 8.669 8.632 0.037 RESID 22 (G): CA 46.921 46.921 46.921 0.000 RESID 22 (G): H 8.106 8.106 8.320 -0.214 RESID 23 (M): HA 3.983 3.983 3.995 -0.012 RESID 23 (M): CA 60.246 60.246 58.979 1.267 RESID 23 (M): CB 31.953 31.953 32.600 -0.647 RESID 23 (M): H 8.406 8.406 8.353 0.053 RESID 24 (R): HA 3.795 3.795 3.812 -0.017 RESID 24 (R): CA 58.767 58.767 59.559 -0.792 RESID 24 (R): CB 29.097 29.097 29.826 -0.729 RESID 24 (R): H 8.411 8.411 8.457 -0.046 RESID 25 (A): HA 4.133 4.133 4.081 0.052 RESID 25 (A): CA 54.891 54.891 54.986 -0.095 RESID 25 (A): CB 18.060 18.060 18.084 -0.024 RESID 25 (A): H 8.004 8.004 8.140 -0.136 RESID 26 (C): HA 4.138 4.138 4.122 0.016 RESID 26 (C): CA 60.160 60.160 62.499 -2.339 RESID 26 (C): CB 35.207 35.207 26.547 8.660 RESID 26 (C): H 7.761 7.761 8.254 -0.493 RESID 27 (I): HA 3.725 3.725 3.768 -0.043 RESID 27 (I): CA 65.188 65.188 64.863 0.325 RESID 27 (I): CB 38.232 38.232 37.532 0.700 RESID 27 (I): H 8.363 8.363 8.653 -0.290 RESID 28 (G): CA 46.835 46.835 46.843 -0.008 RESID 28 (G): H 8.037 8.037 8.066 -0.029 RESID 29 (L): HA 4.380 4.380 4.621 -0.241 RESID 29 (L): CA 55.833 55.833 55.614 0.219 RESID 29 (L): CB 42.688 42.688 42.247 0.441 RESID 29 (L): H 7.457 7.457 7.672 -0.215 RESID 30 (C): HA 4.497 4.497 3.982 0.515 RESID 30 (C): CB 38.468 38.468 25.623 12.845 RESID 30 (C): H 7.869 7.869 8.296 -0.427 RESID 31 (A): HA 4.259 4.259 3.877 0.382 RESID 31 (A): CA 57.288 57.288 56.803 0.485 RESID 31 (A): CB 15.569 15.569 16.114 -0.545 RESID 31 (A): H 8.506 8.506 7.913 0.593 RESID 32 (P): HA 4.374 4.374 4.135 0.239 RESID 32 (P): CA 66.018 66.018 66.044 -0.026 RESID 32 (P): CB 30.645 30.645 31.084 -0.439 RESID 33 (A): HA 4.241 4.241 4.037 0.204 RESID 33 (A): CA 54.851 54.851 55.282 -0.431 RESID 33 (A): CB 18.667 18.667 18.164 0.503 RESID 33 (A): H 7.427 7.427 7.960 -0.533 RESID 34 (C): HA 4.797 4.797 4.307 0.490 RESID 34 (C): CB 39.519 39.519 25.233 14.286 RESID 34 (C): H 8.137 8.137 8.211 -0.074 RESID 35 (L): HA 4.299 4.299 4.122 0.177 RESID 35 (L): CA 57.660 57.660 57.859 -0.199 RESID 35 (L): CB 42.671 42.671 42.256 0.415 RESID 35 (L): H 7.968 7.968 8.260 -0.292 RESID 36 (T): HA 4.372 4.372 4.150 0.222 RESID 36 (T): CA 62.615 62.615 65.200 -2.585 RESID 36 (T): CB 69.567 69.567 69.206 0.361 RESID 36 (T): H 7.771 7.771 7.858 -0.087 RESID 37 (S): HA 4.535 4.535 4.468 0.067 RESID 37 (S): CB 64.134 64.134 64.391 -0.257 RESID 37 (S): H 7.987 7.987 8.033 -0.046 N HA C CA CB H RESID 3 (Y): ----- 0.232 ----- -0.186 0.191 -0.278 RESID 4 (Q): ----- -0.248 ----- -0.442 0.226 -0.390 RESID 5 (D): ----- 0.052 ----- -0.243 -2.163 0.055 RESID 6 (C): ----- 0.051 ----- -2.621 10.748 -0.111 RESID 7 (L): ----- -0.233 ----- 0.781 1.503 0.288 RESID 8 (S): ----- 0.236 ----- -0.297 -0.166 -0.081 RESID 9 (E): ----- 0.181 ----- -0.541 -1.473 0.048 RESID 10 (C): ----- 0.176 ----- -2.731 12.160 0.249 RESID 11 (N): ----- -0.240 ----- 0.486 0.308 0.217 RESID 12 (S): ----- -0.070 ----- 1.173 -0.009 -0.169 RESID 13 (R): ----- -0.192 ----- 0.734 -0.736 0.099 RESID 14 (C): ----- 0.056 ----- ----- 11.556 -0.525 RESID 15 (T): ----- 0.043 ----- 0.191 1.082 -0.485 RESID 16 (Y): ----- 0.028 ----- ----- -1.130 -0.179 RESID 17 (I): ----- 0.001 ----- 0.301 0.571 -0.109 RESID 18 (P): ----- 0.087 ----- 1.084 -0.160 ----- RESID 19 (D): ----- 0.153 ----- ----- 1.465 -0.779 RESID 20 (Y): ----- 0.253 ----- -0.809 0.125 -0.074 RESID 21 (A): ----- -0.056 ----- -0.358 0.652 0.037 RESID 22 (G): ----- ----- ----- 0.000 ----- -0.214 RESID 23 (M): ----- -0.012 ----- 1.267 -0.647 0.053 RESID 24 (R): ----- -0.017 ----- -0.792 -0.729 -0.046 RESID 25 (A): ----- 0.052 ----- -0.095 -0.024 -0.136 RESID 26 (C): ----- 0.016 ----- -2.339 8.660 -0.493 RESID 27 (I): ----- -0.043 ----- 0.325 0.700 -0.290 RESID 28 (G): ----- ----- ----- -0.008 ----- -0.029 RESID 29 (L): ----- -0.241 ----- 0.219 0.441 -0.215 RESID 30 (C): ----- 0.515 ----- ----- 12.845 -0.427 RESID 31 (A): ----- 0.382 ----- 0.485 -0.545 0.593 RESID 32 (P): ----- 0.239 ----- -0.026 -0.439 ----- RESID 33 (A): ----- 0.204 ----- -0.431 0.503 -0.533 RESID 34 (C): ----- 0.490 ----- ----- 14.286 -0.074 RESID 35 (L): ----- 0.177 ----- -0.199 0.415 -0.292 RESID 36 (T): ----- 0.222 ----- -2.585 0.361 -0.087 RESID 37 (S): ----- 0.067 ----- ----- -0.257 -0.046 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.205 ppm Count: 38 Average Difference: -0.093 +/- 0.185 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.078 ppm Count: 30 Average Difference: 0.254 +/- 1.065 ppm DATA CS_STAT_INFO CB RMS: 5.026 ppm Count: 34 Average Difference: -2.066 +/- 4.651 ppm DATA CS_STAT_INFO HN RMS: 0.300 ppm Count: 34 Average Difference: 0.124 +/- 0.277 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.174 4.174 4.036 0.138 RESID 2 (R): CA 59.523 59.523 59.392 0.131 RESID 2 (R): CB 30.068 30.068 30.197 -0.129 RESID 2 (R): H 8.868 8.868 8.792 0.076 RESID 3 (Y): HA 4.283 4.283 4.240 0.043 RESID 3 (Y): CA 61.888 61.888 61.859 0.029 RESID 3 (Y): CB 38.367 38.367 38.455 -0.088 RESID 3 (Y): H 8.358 8.358 8.454 -0.096 RESID 4 (Q): HA 3.752 3.752 4.015 -0.263 RESID 4 (Q): CA 58.954 58.954 59.261 -0.307 RESID 4 (Q): CB 28.291 28.291 28.059 0.232 RESID 4 (Q): H 8.314 8.314 7.996 0.318 RESID 5 (D): HA 4.412 4.412 4.514 -0.102 RESID 5 (D): CA 57.034 57.034 57.324 -0.290 RESID 5 (D): CB 39.028 39.028 40.866 -1.838 RESID 5 (D): H 8.148 8.148 8.329 -0.181 RESID 6 (C): HA 4.186 4.186 4.264 -0.078 RESID 6 (C): CA 60.303 60.303 62.629 -2.326 RESID 6 (C): CB 37.020 37.020 26.301 10.719 RESID 6 (C): H 8.207 8.207 7.895 0.312 RESID 7 (L): HA 3.703 3.703 3.937 -0.234 RESID 7 (L): CA 58.471 58.471 58.004 0.467 RESID 7 (L): CB 42.118 42.118 41.490 0.628 RESID 7 (L): H 8.427 8.427 8.217 0.210 RESID 8 (S): HA 4.207 4.207 4.072 0.135 RESID 8 (S): CA 61.942 61.942 61.620 0.322 RESID 8 (S): CB 62.941 62.941 62.843 0.098 RESID 8 (S): H 8.397 8.397 8.450 -0.053 RESID 9 (E): HA 4.145 4.145 3.919 0.226 RESID 9 (E): CA 59.008 59.008 58.869 0.139 RESID 9 (E): CB 27.929 27.929 29.217 -1.288 RESID 9 (E): H 8.121 8.121 8.074 0.047 RESID 10 (C): HA 4.253 4.253 4.099 0.154 RESID 10 (C): CA 59.671 59.671 63.084 -3.413 RESID 10 (C): CB 38.421 38.421 26.041 12.380 RESID 10 (C): H 8.396 8.396 8.587 -0.191 RESID 11 (N): HA 4.123 4.123 4.374 -0.251 RESID 11 (N): CA 57.101 57.101 56.672 0.429 RESID 11 (N): CB 38.725 38.725 38.205 0.520 RESID 11 (N): H 8.710 8.710 8.240 0.470 RESID 12 (S): HA 4.211 4.211 4.269 -0.058 RESID 12 (S): CA 61.961 61.961 60.576 1.385 RESID 12 (S): CB 62.948 62.948 63.149 -0.201 RESID 12 (S): H 8.029 8.029 8.209 -0.180 RESID 13 (R): HA 4.182 4.182 4.336 -0.154 RESID 13 (R): CA 59.154 59.154 58.204 0.950 RESID 13 (R): CB 30.091 30.091 30.536 -0.445 RESID 13 (R): H 7.955 7.955 7.716 0.239 RESID 14 (C): HA 4.732 4.732 4.745 -0.013 RESID 14 (C): CB 37.752 37.752 26.364 11.387 RESID 14 (C): H 7.926 7.926 8.195 -0.269 RESID 15 (T): HA 4.117 4.117 4.114 0.003 RESID 15 (T): CA 64.667 64.667 64.727 -0.060 RESID 15 (T): CB 69.599 69.599 68.814 0.785 RESID 15 (T): H 7.641 7.641 8.037 -0.396 RESID 16 (Y): HA 4.428 4.428 4.367 0.061 RESID 16 (Y): CB 37.869 37.869 38.984 -1.115 RESID 16 (Y): H 7.370 7.370 7.672 -0.302 RESID 17 (I): HA 4.187 4.187 4.014 0.173 RESID 17 (I): CA 59.521 59.521 59.732 -0.211 RESID 17 (I): CB 38.821 38.821 37.676 1.145 RESID 17 (I): H 7.385 7.385 7.527 -0.142 RESID 18 (P): HA 4.459 4.459 4.237 0.222 RESID 18 (P): CA 64.517 64.517 63.444 1.073 RESID 18 (P): CB 31.720 31.720 31.959 -0.239 RESID 19 (D): HA 4.824 4.824 4.383 0.441 RESID 19 (D): CB 41.791 41.791 41.276 0.515 RESID 19 (D): H 7.527 7.527 8.002 -0.475 RESID 20 (Y): HA 4.206 4.206 4.201 0.005 RESID 20 (Y): CA 61.913 61.913 60.506 1.407 RESID 20 (Y): CB 38.618 38.618 37.669 0.949 RESID 20 (Y): H 8.858 8.858 8.438 0.420 RESID 21 (A): HA 3.964 3.964 4.142 -0.178 RESID 21 (A): CA 55.366 55.366 55.395 -0.029 RESID 21 (A): CB 18.060 18.060 17.749 0.311 RESID 21 (A): H 8.669 8.669 7.965 0.704 RESID 22 (G): CA 46.921 46.921 47.061 -0.140 RESID 22 (G): H 8.106 8.106 8.440 -0.334 RESID 23 (M): HA 3.983 3.983 4.080 -0.097 RESID 23 (M): CA 60.246 60.246 58.666 1.580 RESID 23 (M): CB 31.953 31.953 32.628 -0.675 RESID 23 (M): H 8.406 8.406 8.158 0.248 RESID 24 (R): HA 3.795 3.795 3.948 -0.153 RESID 24 (R): CA 58.767 58.767 59.646 -0.879 RESID 24 (R): CB 29.097 29.097 30.270 -1.173 RESID 24 (R): H 8.411 8.411 8.157 0.254 RESID 25 (A): HA 4.133 4.133 4.071 0.062 RESID 25 (A): CA 54.891 54.891 55.119 -0.228 RESID 25 (A): CB 18.060 18.060 18.052 0.008 RESID 25 (A): H 8.004 8.004 8.196 -0.192 RESID 26 (C): HA 4.138 4.138 4.127 0.011 RESID 26 (C): CA 60.160 60.160 62.536 -2.376 RESID 26 (C): CB 35.207 35.207 26.539 8.668 RESID 26 (C): H 7.761 7.761 7.997 -0.236 RESID 27 (I): HA 3.725 3.725 3.668 0.057 RESID 27 (I): CA 65.188 65.188 65.062 0.126 RESID 27 (I): CB 38.232 38.232 37.382 0.850 RESID 27 (I): H 8.363 8.363 8.497 -0.134 RESID 28 (G): CA 46.835 46.835 46.813 0.022 RESID 28 (G): H 8.037 8.037 7.919 0.118 RESID 29 (L): HA 4.380 4.380 4.484 -0.104 RESID 29 (L): CA 55.833 55.833 55.836 -0.003 RESID 29 (L): CB 42.688 42.688 42.354 0.334 RESID 29 (L): H 7.457 7.457 7.896 -0.439 RESID 30 (C): HA 4.497 4.497 3.980 0.517 RESID 30 (C): CB 38.468 38.468 25.405 13.063 RESID 30 (C): H 7.869 7.869 8.175 -0.306 RESID 31 (A): HA 4.259 4.259 3.954 0.305 RESID 31 (A): CA 57.288 57.288 56.804 0.484 RESID 31 (A): CB 15.569 15.569 16.119 -0.550 RESID 31 (A): H 8.506 8.506 8.000 0.506 RESID 32 (P): HA 4.374 4.374 4.057 0.317 RESID 32 (P): CA 66.018 66.018 66.097 -0.079 RESID 32 (P): CB 30.645 30.645 31.125 -0.480 RESID 33 (A): HA 4.241 4.241 4.065 0.176 RESID 33 (A): CA 54.851 54.851 55.385 -0.533 RESID 33 (A): CB 18.667 18.667 18.027 0.640 RESID 33 (A): H 7.427 7.427 8.029 -0.602 RESID 34 (C): HA 4.797 4.797 4.156 0.641 RESID 34 (C): CB 39.519 39.519 25.817 13.702 RESID 34 (C): H 8.137 8.137 8.030 0.107 RESID 35 (L): HA 4.299 4.299 4.108 0.191 RESID 35 (L): CA 57.660 57.660 58.563 -0.903 RESID 35 (L): CB 42.671 42.671 42.351 0.320 RESID 35 (L): H 7.968 7.968 8.457 -0.489 RESID 36 (T): HA 4.372 4.372 4.212 0.160 RESID 36 (T): CA 62.615 62.615 64.681 -2.066 RESID 36 (T): CB 69.567 69.567 68.800 0.767 RESID 36 (T): H 7.771 7.771 8.044 -0.273 RESID 37 (S): HA 4.535 4.535 4.485 0.050 RESID 37 (S): CB 64.134 64.134 63.898 0.236 RESID 37 (S): H 7.987 7.987 7.952 0.035 N HA C CA CB H RESID 3 (Y): ----- 0.043 ----- 0.029 -0.088 -0.096 RESID 4 (Q): ----- -0.263 ----- -0.307 0.232 0.318 RESID 5 (D): ----- -0.102 ----- -0.290 -1.838 -0.181 RESID 6 (C): ----- -0.078 ----- -2.326 10.719 0.312 RESID 7 (L): ----- -0.234 ----- 0.467 0.628 0.210 RESID 8 (S): ----- 0.135 ----- 0.322 0.098 -0.053 RESID 9 (E): ----- 0.226 ----- 0.139 -1.288 0.047 RESID 10 (C): ----- 0.154 ----- -3.413 12.380 -0.191 RESID 11 (N): ----- -0.251 ----- 0.429 0.520 0.470 RESID 12 (S): ----- -0.058 ----- 1.385 -0.201 -0.180 RESID 13 (R): ----- -0.154 ----- 0.950 -0.445 0.239 RESID 14 (C): ----- -0.013 ----- ----- 11.387 -0.269 RESID 15 (T): ----- 0.003 ----- -0.060 0.785 -0.396 RESID 16 (Y): ----- 0.061 ----- ----- -1.115 -0.302 RESID 17 (I): ----- 0.173 ----- -0.211 1.145 -0.142 RESID 18 (P): ----- 0.222 ----- 1.073 -0.239 ----- RESID 19 (D): ----- 0.441 ----- ----- 0.515 -0.475 RESID 20 (Y): ----- 0.005 ----- 1.407 0.949 0.420 RESID 21 (A): ----- -0.178 ----- -0.029 0.311 0.704 RESID 22 (G): ----- ----- ----- -0.140 ----- -0.334 RESID 23 (M): ----- -0.097 ----- 1.580 -0.675 0.248 RESID 24 (R): ----- -0.153 ----- -0.879 -1.173 0.254 RESID 25 (A): ----- 0.062 ----- -0.228 0.008 -0.192 RESID 26 (C): ----- 0.011 ----- -2.376 8.668 -0.236 RESID 27 (I): ----- 0.057 ----- 0.126 0.850 -0.134 RESID 28 (G): ----- ----- ----- 0.022 ----- 0.118 RESID 29 (L): ----- -0.104 ----- -0.003 0.334 -0.439 RESID 30 (C): ----- 0.517 ----- ----- 13.063 -0.306 RESID 31 (A): ----- 0.305 ----- 0.484 -0.550 0.506 RESID 32 (P): ----- 0.317 ----- -0.079 -0.480 ----- RESID 33 (A): ----- 0.176 ----- -0.533 0.640 -0.602 RESID 34 (C): ----- 0.641 ----- ----- 13.702 0.107 RESID 35 (L): ----- 0.191 ----- -0.903 0.320 -0.489 RESID 36 (T): ----- 0.160 ----- -2.066 0.767 -0.273 RESID 37 (S): ----- 0.050 ----- ----- 0.236 0.035 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.219 ppm Count: 38 Average Difference: -0.083 +/- 0.205 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.131 ppm Count: 30 Average Difference: 0.177 +/- 1.137 ppm DATA CS_STAT_INFO CB RMS: 4.989 ppm Count: 34 Average Difference: -2.060 +/- 4.612 ppm DATA CS_STAT_INFO HN RMS: 0.320 ppm Count: 34 Average Difference: 0.036 +/- 0.322 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.174 4.174 4.012 0.162 RESID 2 (R): CA 59.523 59.523 59.711 -0.188 RESID 2 (R): CB 30.068 30.068 30.268 -0.200 RESID 2 (R): H 8.868 8.868 8.841 0.027 RESID 3 (Y): HA 4.283 4.283 4.161 0.122 RESID 3 (Y): CA 61.888 61.888 62.044 -0.156 RESID 3 (Y): CB 38.367 38.367 38.170 0.196 RESID 3 (Y): H 8.358 8.358 8.453 -0.095 RESID 4 (Q): HA 3.752 3.752 4.043 -0.291 RESID 4 (Q): CA 58.954 58.954 59.074 -0.120 RESID 4 (Q): CB 28.291 28.291 28.275 0.016 RESID 4 (Q): H 8.314 8.314 8.193 0.121 RESID 5 (D): HA 4.412 4.412 4.470 -0.058 RESID 5 (D): CA 57.034 57.034 57.261 -0.227 RESID 5 (D): CB 39.028 39.028 40.834 -1.806 RESID 5 (D): H 8.148 8.148 8.323 -0.175 RESID 6 (C): HA 4.186 4.186 4.243 -0.057 RESID 6 (C): CA 60.303 60.303 62.639 -2.336 RESID 6 (C): CB 37.020 37.020 26.252 10.768 RESID 6 (C): H 8.207 8.207 7.963 0.244 RESID 7 (L): HA 3.703 3.703 3.945 -0.242 RESID 7 (L): CA 58.471 58.471 57.859 0.612 RESID 7 (L): CB 42.118 42.118 41.958 0.160 RESID 7 (L): H 8.427 8.427 8.184 0.243 RESID 8 (S): HA 4.207 4.207 4.023 0.184 RESID 8 (S): CA 61.942 61.942 61.861 0.081 RESID 8 (S): CB 62.941 62.941 62.556 0.385 RESID 8 (S): H 8.397 8.397 8.512 -0.115 RESID 9 (E): HA 4.145 4.145 4.005 0.140 RESID 9 (E): CA 59.008 59.008 58.857 0.151 RESID 9 (E): CB 27.929 27.929 28.848 -0.919 RESID 9 (E): H 8.121 8.121 8.055 0.066 RESID 10 (C): HA 4.253 4.253 4.073 0.180 RESID 10 (C): CA 59.671 59.671 62.691 -3.020 RESID 10 (C): CB 38.421 38.421 25.799 12.622 RESID 10 (C): H 8.396 8.396 8.534 -0.138 RESID 11 (N): HA 4.123 4.123 4.416 -0.293 RESID 11 (N): CA 57.101 57.101 56.389 0.712 RESID 11 (N): CB 38.725 38.725 38.398 0.327 RESID 11 (N): H 8.710 8.710 8.536 0.174 RESID 12 (S): HA 4.211 4.211 4.295 -0.084 RESID 12 (S): CA 61.961 61.961 60.823 1.138 RESID 12 (S): CB 62.948 62.948 63.117 -0.169 RESID 12 (S): H 8.029 8.029 8.135 -0.106 RESID 13 (R): HA 4.182 4.182 4.329 -0.147 RESID 13 (R): CA 59.154 59.154 58.634 0.520 RESID 13 (R): CB 30.091 30.091 30.876 -0.785 RESID 13 (R): H 7.955 7.955 7.703 0.252 RESID 14 (C): HA 4.732 4.732 4.607 0.125 RESID 14 (C): CB 37.752 37.752 26.028 11.724 RESID 14 (C): H 7.926 7.926 8.509 -0.583 RESID 15 (T): HA 4.117 4.117 4.109 0.008 RESID 15 (T): CA 64.667 64.667 64.692 -0.025 RESID 15 (T): CB 69.599 69.599 68.558 1.042 RESID 15 (T): H 7.641 7.641 8.161 -0.520 RESID 16 (Y): HA 4.428 4.428 4.369 0.059 RESID 16 (Y): CB 37.869 37.869 39.098 -1.229 RESID 16 (Y): H 7.370 7.370 7.484 -0.114 RESID 17 (I): HA 4.187 4.187 4.068 0.119 RESID 17 (I): CA 59.521 59.521 59.889 -0.368 RESID 17 (I): CB 38.821 38.821 37.778 1.043 RESID 17 (I): H 7.385 7.385 7.527 -0.142 RESID 18 (P): HA 4.459 4.459 4.177 0.282 RESID 18 (P): CA 64.517 64.517 63.782 0.735 RESID 18 (P): CB 31.720 31.720 32.077 -0.357 RESID 19 (D): HA 4.824 4.824 4.508 0.316 RESID 19 (D): CB 41.791 41.791 41.240 0.551 RESID 19 (D): H 7.527 7.527 8.136 -0.609 RESID 20 (Y): HA 4.206 4.206 4.046 0.160 RESID 20 (Y): CA 61.913 61.913 61.328 0.585 RESID 20 (Y): CB 38.618 38.618 38.173 0.445 RESID 20 (Y): H 8.858 8.858 8.600 0.258 RESID 21 (A): HA 3.964 3.964 4.148 -0.184 RESID 21 (A): CA 55.366 55.366 55.410 -0.044 RESID 21 (A): CB 18.060 18.060 17.658 0.402 RESID 21 (A): H 8.669 8.669 8.390 0.279 RESID 22 (G): CA 46.921 46.921 46.724 0.197 RESID 22 (G): H 8.106 8.106 7.911 0.195 RESID 23 (M): HA 3.983 3.983 4.131 -0.148 RESID 23 (M): CA 60.246 60.246 58.454 1.792 RESID 23 (M): CB 31.953 31.953 32.628 -0.675 RESID 23 (M): H 8.406 8.406 8.182 0.224 RESID 24 (R): HA 3.795 3.795 3.935 -0.140 RESID 24 (R): CA 58.767 58.767 59.864 -1.097 RESID 24 (R): CB 29.097 29.097 30.380 -1.283 RESID 24 (R): H 8.411 8.411 8.353 0.058 RESID 25 (A): HA 4.133 4.133 4.103 0.030 RESID 25 (A): CA 54.891 54.891 55.042 -0.151 RESID 25 (A): CB 18.060 18.060 18.041 0.019 RESID 25 (A): H 8.004 8.004 8.204 -0.200 RESID 26 (C): HA 4.138 4.138 4.180 -0.042 RESID 26 (C): CA 60.160 60.160 62.331 -2.171 RESID 26 (C): CB 35.207 35.207 26.605 8.602 RESID 26 (C): H 7.761 7.761 8.063 -0.302 RESID 27 (I): HA 3.725 3.725 3.723 0.002 RESID 27 (I): CA 65.188 65.188 65.047 0.141 RESID 27 (I): CB 38.232 38.232 37.623 0.609 RESID 27 (I): H 8.363 8.363 8.159 0.204 RESID 28 (G): CA 46.835 46.835 46.746 0.089 RESID 28 (G): H 8.037 8.037 8.096 -0.059 RESID 29 (L): HA 4.380 4.380 4.433 -0.053 RESID 29 (L): CA 55.833 55.833 55.888 -0.055 RESID 29 (L): CB 42.688 42.688 42.084 0.604 RESID 29 (L): H 7.457 7.457 7.969 -0.512 RESID 30 (C): HA 4.497 4.497 4.019 0.478 RESID 30 (C): CB 38.468 38.468 25.446 13.022 RESID 30 (C): H 7.869 7.869 8.196 -0.327 RESID 31 (A): HA 4.259 4.259 3.887 0.372 RESID 31 (A): CA 57.288 57.288 56.769 0.519 RESID 31 (A): CB 15.569 15.569 16.152 -0.584 RESID 31 (A): H 8.506 8.506 8.140 0.366 RESID 32 (P): HA 4.374 4.374 4.105 0.269 RESID 32 (P): CA 66.018 66.018 66.112 -0.094 RESID 32 (P): CB 30.645 30.645 31.159 -0.513 RESID 33 (A): HA 4.241 4.241 4.233 0.008 RESID 33 (A): CA 54.851 54.851 54.798 0.053 RESID 33 (A): CB 18.667 18.667 18.097 0.570 RESID 33 (A): H 7.427 7.427 8.052 -0.625 RESID 34 (C): HA 4.797 4.797 4.250 0.547 RESID 34 (C): CB 39.519 39.519 26.175 13.344 RESID 34 (C): H 8.137 8.137 7.900 0.237 RESID 35 (L): HA 4.299 4.299 4.280 0.019 RESID 35 (L): CA 57.660 57.660 57.718 -0.058 RESID 35 (L): CB 42.671 42.671 41.766 0.905 RESID 35 (L): H 7.968 7.968 8.588 -0.620 RESID 36 (T): HA 4.372 4.372 4.173 0.199 RESID 36 (T): CA 62.615 62.615 64.499 -1.884 RESID 36 (T): CB 69.567 69.567 69.020 0.547 RESID 36 (T): H 7.771 7.771 8.125 -0.354 RESID 37 (S): HA 4.535 4.535 4.436 0.099 RESID 37 (S): CB 64.134 64.134 63.784 0.350 RESID 37 (S): H 7.987 7.987 7.819 0.168 N HA C CA CB H RESID 3 (Y): ----- 0.122 ----- -0.156 0.196 -0.095 RESID 4 (Q): ----- -0.291 ----- -0.120 0.016 0.121 RESID 5 (D): ----- -0.058 ----- -0.227 -1.806 -0.175 RESID 6 (C): ----- -0.057 ----- -2.336 10.768 0.244 RESID 7 (L): ----- -0.242 ----- 0.612 0.160 0.243 RESID 8 (S): ----- 0.184 ----- 0.081 0.385 -0.115 RESID 9 (E): ----- 0.140 ----- 0.151 -0.919 0.066 RESID 10 (C): ----- 0.180 ----- -3.020 12.622 -0.138 RESID 11 (N): ----- -0.293 ----- 0.712 0.327 0.174 RESID 12 (S): ----- -0.084 ----- 1.138 -0.169 -0.106 RESID 13 (R): ----- -0.147 ----- 0.520 -0.785 0.252 RESID 14 (C): ----- 0.125 ----- ----- 11.724 -0.583 RESID 15 (T): ----- 0.008 ----- -0.025 1.042 -0.520 RESID 16 (Y): ----- 0.059 ----- ----- -1.229 -0.114 RESID 17 (I): ----- 0.119 ----- -0.368 1.043 -0.142 RESID 18 (P): ----- 0.282 ----- 0.735 -0.357 ----- RESID 19 (D): ----- 0.316 ----- ----- 0.551 -0.609 RESID 20 (Y): ----- 0.160 ----- 0.585 0.445 0.258 RESID 21 (A): ----- -0.184 ----- -0.044 0.402 0.279 RESID 22 (G): ----- ----- ----- 0.197 ----- 0.195 RESID 23 (M): ----- -0.148 ----- 1.792 -0.675 0.224 RESID 24 (R): ----- -0.140 ----- -1.097 -1.283 0.058 RESID 25 (A): ----- 0.030 ----- -0.151 0.019 -0.200 RESID 26 (C): ----- -0.042 ----- -2.171 8.602 -0.302 RESID 27 (I): ----- 0.002 ----- 0.141 0.609 0.204 RESID 28 (G): ----- ----- ----- 0.089 ----- -0.059 RESID 29 (L): ----- -0.053 ----- -0.055 0.604 -0.512 RESID 30 (C): ----- 0.478 ----- ----- 13.022 -0.327 RESID 31 (A): ----- 0.372 ----- 0.519 -0.584 0.366 RESID 32 (P): ----- 0.269 ----- -0.094 -0.513 ----- RESID 33 (A): ----- 0.008 ----- 0.053 0.570 -0.625 RESID 34 (C): ----- 0.547 ----- ----- 13.344 0.237 RESID 35 (L): ----- 0.019 ----- -0.058 0.905 -0.620 RESID 36 (T): ----- 0.199 ----- -1.884 0.547 -0.354 RESID 37 (S): ----- 0.099 ----- ----- 0.350 0.168 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.208 ppm Count: 38 Average Difference: -0.076 +/- 0.196 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.021 ppm Count: 30 Average Difference: 0.156 +/- 1.026 ppm DATA CS_STAT_INFO CB RMS: 4.997 ppm Count: 34 Average Difference: -2.051 +/- 4.625 ppm DATA CS_STAT_INFO HN RMS: 0.308 ppm Count: 34 Average Difference: 0.073 +/- 0.304 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.174 4.174 4.014 0.160 RESID 2 (R): CA 59.523 59.523 59.464 0.059 RESID 2 (R): CB 30.068 30.068 30.205 -0.137 RESID 2 (R): H 8.868 8.868 8.668 0.200 RESID 3 (Y): HA 4.283 4.283 4.095 0.188 RESID 3 (Y): CA 61.888 61.888 60.941 0.948 RESID 3 (Y): CB 38.367 38.367 38.520 -0.153 RESID 3 (Y): H 8.358 8.358 8.436 -0.078 RESID 4 (Q): HA 3.752 3.752 3.721 0.031 RESID 4 (Q): CA 58.954 58.954 58.708 0.246 RESID 4 (Q): CB 28.291 28.291 27.962 0.329 RESID 4 (Q): H 8.314 8.314 8.617 -0.303 RESID 5 (D): HA 4.412 4.412 4.415 -0.003 RESID 5 (D): CA 57.034 57.034 57.115 -0.081 RESID 5 (D): CB 39.028 39.028 40.771 -1.743 RESID 5 (D): H 8.148 8.148 8.304 -0.156 RESID 6 (C): HA 4.186 4.186 4.386 -0.200 RESID 6 (C): CA 60.303 60.303 62.038 -1.735 RESID 6 (C): CB 37.020 37.020 26.327 10.693 RESID 6 (C): H 8.207 8.207 8.028 0.179 RESID 7 (L): HA 3.703 3.703 3.793 -0.090 RESID 7 (L): CA 58.471 58.471 58.708 -0.237 RESID 7 (L): CB 42.118 42.118 41.768 0.350 RESID 7 (L): H 8.427 8.427 8.259 0.168 RESID 8 (S): HA 4.207 4.207 3.998 0.209 RESID 8 (S): CA 61.942 61.942 62.449 -0.507 RESID 8 (S): CB 62.941 62.941 62.625 0.316 RESID 8 (S): H 8.397 8.397 8.222 0.175 RESID 9 (E): HA 4.145 4.145 3.934 0.211 RESID 9 (E): CA 59.008 59.008 58.979 0.029 RESID 9 (E): CB 27.929 27.929 29.299 -1.370 RESID 9 (E): H 8.121 8.121 8.076 0.045 RESID 10 (C): HA 4.253 4.253 4.000 0.253 RESID 10 (C): CA 59.671 59.671 63.170 -3.499 RESID 10 (C): CB 38.421 38.421 25.988 12.433 RESID 10 (C): H 8.396 8.396 8.352 0.044 RESID 11 (N): HA 4.123 4.123 4.360 -0.237 RESID 11 (N): CA 57.101 57.101 56.559 0.542 RESID 11 (N): CB 38.725 38.725 38.257 0.468 RESID 11 (N): H 8.710 8.710 8.480 0.230 RESID 12 (S): HA 4.211 4.211 4.270 -0.059 RESID 12 (S): CA 61.961 61.961 60.831 1.129 RESID 12 (S): CB 62.948 62.948 63.210 -0.262 RESID 12 (S): H 8.029 8.029 8.112 -0.083 RESID 13 (R): HA 4.182 4.182 4.353 -0.171 RESID 13 (R): CA 59.154 59.154 58.149 1.005 RESID 13 (R): CB 30.091 30.091 30.559 -0.468 RESID 13 (R): H 7.955 7.955 7.698 0.257 RESID 14 (C): HA 4.732 4.732 4.835 -0.103 RESID 14 (C): CB 37.752 37.752 25.926 11.826 RESID 14 (C): H 7.926 7.926 8.245 -0.319 RESID 15 (T): HA 4.117 4.117 4.144 -0.027 RESID 15 (T): CA 64.667 64.667 64.050 0.617 RESID 15 (T): CB 69.599 69.599 68.482 1.117 RESID 15 (T): H 7.641 7.641 8.136 -0.496 RESID 16 (Y): HA 4.428 4.428 4.425 0.003 RESID 16 (Y): CB 37.869 37.869 39.009 -1.140 RESID 16 (Y): H 7.370 7.370 7.590 -0.220 RESID 17 (I): HA 4.187 4.187 4.137 0.050 RESID 17 (I): CA 59.521 59.521 58.489 1.032 RESID 17 (I): CB 38.821 38.821 36.761 2.061 RESID 17 (I): H 7.385 7.385 7.593 -0.208 RESID 18 (P): HA 4.459 4.459 4.324 0.135 RESID 18 (P): CA 64.517 64.517 63.611 0.906 RESID 18 (P): CB 31.720 31.720 32.032 -0.312 RESID 19 (D): HA 4.824 4.824 4.507 0.317 RESID 19 (D): CB 41.791 41.791 40.610 1.181 RESID 19 (D): H 7.527 7.527 8.307 -0.780 RESID 20 (Y): HA 4.206 4.206 4.114 0.092 RESID 20 (Y): CA 61.913 61.913 60.727 1.187 RESID 20 (Y): CB 38.618 38.618 36.667 1.951 RESID 20 (Y): H 8.858 8.858 8.421 0.437 RESID 21 (A): HA 3.964 3.964 4.142 -0.178 RESID 21 (A): CA 55.366 55.366 55.504 -0.138 RESID 21 (A): CB 18.060 18.060 17.203 0.857 RESID 21 (A): H 8.669 8.669 7.895 0.774 RESID 22 (G): CA 46.921 46.921 47.008 -0.087 RESID 22 (G): H 8.106 8.106 8.376 -0.270 RESID 23 (M): HA 3.983 3.983 4.119 -0.136 RESID 23 (M): CA 60.246 60.246 58.633 1.613 RESID 23 (M): CB 31.953 31.953 32.618 -0.665 RESID 23 (M): H 8.406 8.406 8.248 0.158 RESID 24 (R): HA 3.795 3.795 3.966 -0.171 RESID 24 (R): CA 58.767 58.767 59.835 -1.068 RESID 24 (R): CB 29.097 29.097 30.231 -1.134 RESID 24 (R): H 8.411 8.411 8.606 -0.195 RESID 25 (A): HA 4.133 4.133 4.139 -0.006 RESID 25 (A): CA 54.891 54.891 55.029 -0.138 RESID 25 (A): CB 18.060 18.060 18.119 -0.059 RESID 25 (A): H 8.004 8.004 8.217 -0.213 RESID 26 (C): HA 4.138 4.138 4.155 -0.017 RESID 26 (C): CA 60.160 60.160 62.423 -2.264 RESID 26 (C): CB 35.207 35.207 26.531 8.676 RESID 26 (C): H 7.761 7.761 8.157 -0.396 RESID 27 (I): HA 3.725 3.725 3.944 -0.219 RESID 27 (I): CA 65.188 65.188 64.718 0.470 RESID 27 (I): CB 38.232 38.232 37.746 0.486 RESID 27 (I): H 8.363 8.363 8.589 -0.226 RESID 28 (G): CA 46.835 46.835 46.871 -0.036 RESID 28 (G): H 8.037 8.037 8.048 -0.011 RESID 29 (L): HA 4.380 4.380 4.665 -0.285 RESID 29 (L): CA 55.833 55.833 55.607 0.226 RESID 29 (L): CB 42.688 42.688 42.792 -0.104 RESID 29 (L): H 7.457 7.457 7.838 -0.381 RESID 30 (C): HA 4.497 4.497 4.045 0.452 RESID 30 (C): CB 38.468 38.468 25.691 12.777 RESID 30 (C): H 7.869 7.869 8.345 -0.476 RESID 31 (A): HA 4.259 4.259 4.110 0.149 RESID 31 (A): CA 57.288 57.288 56.839 0.449 RESID 31 (A): CB 15.569 15.569 16.136 -0.567 RESID 31 (A): H 8.506 8.506 7.849 0.657 RESID 32 (P): HA 4.374 4.374 4.111 0.263 RESID 32 (P): CA 66.018 66.018 65.939 0.079 RESID 32 (P): CB 30.645 30.645 31.155 -0.510 RESID 33 (A): HA 4.241 4.241 3.994 0.247 RESID 33 (A): CA 54.851 54.851 55.356 -0.505 RESID 33 (A): CB 18.667 18.667 18.106 0.561 RESID 33 (A): H 7.427 7.427 8.021 -0.594 RESID 34 (C): HA 4.797 4.797 4.248 0.549 RESID 34 (C): CB 39.519 39.519 26.175 13.344 RESID 34 (C): H 8.137 8.137 8.018 0.119 RESID 35 (L): HA 4.299 4.299 4.133 0.166 RESID 35 (L): CA 57.660 57.660 57.736 -0.076 RESID 35 (L): CB 42.671 42.671 42.149 0.522 RESID 35 (L): H 7.968 7.968 8.316 -0.348 RESID 36 (T): HA 4.372 4.372 4.257 0.115 RESID 36 (T): CA 62.615 62.615 64.925 -2.310 RESID 36 (T): CB 69.567 69.567 69.315 0.252 RESID 36 (T): H 7.771 7.771 8.048 -0.277 RESID 37 (S): HA 4.535 4.535 4.555 -0.020 RESID 37 (S): CB 64.134 64.134 64.223 -0.089 RESID 37 (S): H 7.987 7.987 7.959 0.028 N HA C CA CB H RESID 3 (Y): ----- 0.188 ----- 0.948 -0.153 -0.078 RESID 4 (Q): ----- 0.031 ----- 0.246 0.329 -0.303 RESID 5 (D): ----- -0.003 ----- -0.081 -1.743 -0.156 RESID 6 (C): ----- -0.200 ----- -1.735 10.693 0.179 RESID 7 (L): ----- -0.090 ----- -0.237 0.350 0.168 RESID 8 (S): ----- 0.209 ----- -0.507 0.316 0.175 RESID 9 (E): ----- 0.211 ----- 0.029 -1.370 0.045 RESID 10 (C): ----- 0.253 ----- -3.499 12.433 0.044 RESID 11 (N): ----- -0.237 ----- 0.542 0.468 0.230 RESID 12 (S): ----- -0.059 ----- 1.129 -0.262 -0.083 RESID 13 (R): ----- -0.171 ----- 1.005 -0.468 0.257 RESID 14 (C): ----- -0.103 ----- ----- 11.826 -0.319 RESID 15 (T): ----- -0.027 ----- 0.617 1.117 -0.496 RESID 16 (Y): ----- 0.003 ----- ----- -1.140 -0.220 RESID 17 (I): ----- 0.050 ----- 1.032 2.061 -0.208 RESID 18 (P): ----- 0.135 ----- 0.906 -0.312 ----- RESID 19 (D): ----- 0.317 ----- ----- 1.181 -0.780 RESID 20 (Y): ----- 0.092 ----- 1.187 1.951 0.437 RESID 21 (A): ----- -0.178 ----- -0.138 0.857 0.774 RESID 22 (G): ----- ----- ----- -0.087 ----- -0.270 RESID 23 (M): ----- -0.136 ----- 1.613 -0.665 0.158 RESID 24 (R): ----- -0.171 ----- -1.068 -1.134 -0.195 RESID 25 (A): ----- -0.006 ----- -0.138 -0.059 -0.213 RESID 26 (C): ----- -0.017 ----- -2.264 8.676 -0.396 RESID 27 (I): ----- -0.219 ----- 0.470 0.486 -0.226 RESID 28 (G): ----- ----- ----- -0.036 ----- -0.011 RESID 29 (L): ----- -0.285 ----- 0.226 -0.104 -0.381 RESID 30 (C): ----- 0.452 ----- ----- 12.777 -0.476 RESID 31 (A): ----- 0.149 ----- 0.449 -0.567 0.657 RESID 32 (P): ----- 0.263 ----- 0.079 -0.510 ----- RESID 33 (A): ----- 0.247 ----- -0.505 0.561 -0.594 RESID 34 (C): ----- 0.549 ----- ----- 13.344 0.119 RESID 35 (L): ----- 0.166 ----- -0.076 0.522 -0.348 RESID 36 (T): ----- 0.115 ----- -2.310 0.252 -0.277 RESID 37 (S): ----- -0.020 ----- ----- -0.089 0.028 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.198 ppm Count: 38 Average Difference: -0.058 +/- 0.191 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.122 ppm Count: 30 Average Difference: 0.071 +/- 1.139 ppm DATA CS_STAT_INFO CB RMS: 4.992 ppm Count: 34 Average Difference: -2.103 +/- 4.595 ppm DATA CS_STAT_INFO HN RMS: 0.342 ppm Count: 34 Average Difference: 0.075 +/- 0.339 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.174 4.174 4.089 0.085 RESID 2 (R): CA 59.523 59.523 59.188 0.335 RESID 2 (R): CB 30.068 30.068 30.173 -0.105 RESID 2 (R): H 8.868 8.868 8.772 0.096 RESID 3 (Y): HA 4.283 4.283 4.217 0.066 RESID 3 (Y): CA 61.888 61.888 61.193 0.695 RESID 3 (Y): CB 38.367 38.367 37.945 0.422 RESID 3 (Y): H 8.358 8.358 8.538 -0.180 RESID 4 (Q): HA 3.752 3.752 3.822 -0.070 RESID 4 (Q): CA 58.954 58.954 59.275 -0.321 RESID 4 (Q): CB 28.291 28.291 27.665 0.626 RESID 4 (Q): H 8.314 8.314 8.524 -0.210 RESID 5 (D): HA 4.412 4.412 4.391 0.021 RESID 5 (D): CA 57.034 57.034 57.373 -0.340 RESID 5 (D): CB 39.028 39.028 40.894 -1.866 RESID 5 (D): H 8.148 8.148 8.116 0.032 RESID 6 (C): HA 4.186 4.186 4.135 0.051 RESID 6 (C): CA 60.303 60.303 62.157 -1.854 RESID 6 (C): CB 37.020 37.020 26.203 10.817 RESID 6 (C): H 8.207 8.207 8.338 -0.131 RESID 7 (L): HA 3.703 3.703 3.724 -0.021 RESID 7 (L): CA 58.471 58.471 58.031 0.440 RESID 7 (L): CB 42.118 42.118 41.509 0.609 RESID 7 (L): H 8.427 8.427 8.589 -0.162 RESID 8 (S): HA 4.207 4.207 3.993 0.214 RESID 8 (S): CA 61.942 61.942 62.360 -0.418 RESID 8 (S): CB 62.941 62.941 62.775 0.166 RESID 8 (S): H 8.397 8.397 8.056 0.341 RESID 9 (E): HA 4.145 4.145 3.976 0.169 RESID 9 (E): CA 59.008 59.008 59.941 -0.933 RESID 9 (E): CB 27.929 27.929 29.444 -1.515 RESID 9 (E): H 8.121 8.121 8.279 -0.158 RESID 10 (C): HA 4.253 4.253 4.042 0.211 RESID 10 (C): CA 59.671 59.671 63.282 -3.611 RESID 10 (C): CB 38.421 38.421 26.120 12.301 RESID 10 (C): H 8.396 8.396 8.350 0.046 RESID 11 (N): HA 4.123 4.123 4.375 -0.252 RESID 11 (N): CA 57.101 57.101 56.344 0.757 RESID 11 (N): CB 38.725 38.725 38.422 0.302 RESID 11 (N): H 8.710 8.710 8.523 0.187 RESID 12 (S): HA 4.211 4.211 4.236 -0.025 RESID 12 (S): CA 61.961 61.961 60.838 1.123 RESID 12 (S): CB 62.948 62.948 62.878 0.070 RESID 12 (S): H 8.029 8.029 8.169 -0.140 RESID 13 (R): HA 4.182 4.182 4.417 -0.235 RESID 13 (R): CA 59.154 59.154 58.029 1.125 RESID 13 (R): CB 30.091 30.091 30.539 -0.448 RESID 13 (R): H 7.955 7.955 7.831 0.124 RESID 14 (C): HA 4.732 4.732 4.747 -0.015 RESID 14 (C): CB 37.752 37.752 26.163 11.589 RESID 14 (C): H 7.926 7.926 8.532 -0.606 RESID 15 (T): HA 4.117 4.117 4.103 0.014 RESID 15 (T): CA 64.667 64.667 64.289 0.378 RESID 15 (T): CB 69.599 69.599 68.322 1.277 RESID 15 (T): H 7.641 7.641 8.086 -0.445 RESID 16 (Y): HA 4.428 4.428 4.369 0.059 RESID 16 (Y): CB 37.869 37.869 38.897 -1.028 RESID 16 (Y): H 7.370 7.370 7.573 -0.203 RESID 17 (I): HA 4.187 4.187 4.206 -0.019 RESID 17 (I): CA 59.521 59.521 59.225 0.296 RESID 17 (I): CB 38.821 38.821 38.110 0.711 RESID 17 (I): H 7.385 7.385 7.498 -0.113 RESID 18 (P): HA 4.459 4.459 4.216 0.243 RESID 18 (P): CA 64.517 64.517 63.259 1.258 RESID 18 (P): CB 31.720 31.720 31.767 -0.047 RESID 19 (D): HA 4.824 4.824 4.497 0.327 RESID 19 (D): CB 41.791 41.791 40.503 1.288 RESID 19 (D): H 7.527 7.527 8.275 -0.748 RESID 20 (Y): HA 4.206 4.206 4.011 0.195 RESID 20 (Y): CA 61.913 61.913 62.323 -0.410 RESID 20 (Y): CB 38.618 38.618 37.942 0.676 RESID 20 (Y): H 8.858 8.858 8.621 0.237 RESID 21 (A): HA 3.964 3.964 4.104 -0.140 RESID 21 (A): CA 55.366 55.366 55.587 -0.221 RESID 21 (A): CB 18.060 18.060 17.438 0.622 RESID 21 (A): H 8.669 8.669 8.578 0.091 RESID 22 (G): CA 46.921 46.921 47.062 -0.141 RESID 22 (G): H 8.106 8.106 8.459 -0.353 RESID 23 (M): HA 3.983 3.983 4.167 -0.184 RESID 23 (M): CA 60.246 60.246 58.139 2.107 RESID 23 (M): CB 31.953 31.953 32.573 -0.620 RESID 23 (M): H 8.406 8.406 7.982 0.424 RESID 24 (R): HA 3.795 3.795 4.098 -0.303 RESID 24 (R): CA 58.767 58.767 59.050 -0.284 RESID 24 (R): CB 29.097 29.097 30.031 -0.934 RESID 24 (R): H 8.411 8.411 8.479 -0.068 RESID 25 (A): HA 4.133 4.133 4.206 -0.073 RESID 25 (A): CA 54.891 54.891 55.017 -0.126 RESID 25 (A): CB 18.060 18.060 18.201 -0.141 RESID 25 (A): H 8.004 8.004 8.465 -0.461 RESID 26 (C): HA 4.138 4.138 4.169 -0.031 RESID 26 (C): CA 60.160 60.160 62.451 -2.291 RESID 26 (C): CB 35.207 35.207 26.524 8.683 RESID 26 (C): H 7.761 7.761 8.107 -0.346 RESID 27 (I): HA 3.725 3.725 3.888 -0.163 RESID 27 (I): CA 65.188 65.188 64.463 0.725 RESID 27 (I): CB 38.232 38.232 37.673 0.559 RESID 27 (I): H 8.363 8.363 8.301 0.062 RESID 28 (G): CA 46.835 46.835 46.696 0.139 RESID 28 (G): H 8.037 8.037 7.983 0.054 RESID 29 (L): HA 4.380 4.380 4.677 -0.297 RESID 29 (L): CA 55.833 55.833 55.763 0.070 RESID 29 (L): CB 42.688 42.688 42.919 -0.231 RESID 29 (L): H 7.457 7.457 7.635 -0.178 RESID 30 (C): HA 4.497 4.497 4.053 0.444 RESID 30 (C): CB 38.468 38.468 25.716 12.752 RESID 30 (C): H 7.869 7.869 8.292 -0.423 RESID 31 (A): HA 4.259 4.259 4.140 0.119 RESID 31 (A): CA 57.288 57.288 56.854 0.434 RESID 31 (A): CB 15.569 15.569 16.138 -0.569 RESID 31 (A): H 8.506 8.506 7.863 0.643 RESID 32 (P): HA 4.374 4.374 4.143 0.231 RESID 32 (P): CA 66.018 66.018 66.031 -0.013 RESID 32 (P): CB 30.645 30.645 31.207 -0.562 RESID 33 (A): HA 4.241 4.241 4.157 0.084 RESID 33 (A): CA 54.851 54.851 54.806 0.045 RESID 33 (A): CB 18.667 18.667 18.170 0.497 RESID 33 (A): H 7.427 7.427 8.039 -0.612 RESID 34 (C): HA 4.797 4.797 4.209 0.588 RESID 34 (C): CB 39.519 39.519 26.085 13.434 RESID 34 (C): H 8.137 8.137 8.108 0.029 RESID 35 (L): HA 4.299 4.299 4.223 0.076 RESID 35 (L): CA 57.660 57.660 57.507 0.153 RESID 35 (L): CB 42.671 42.671 42.612 0.059 RESID 35 (L): H 7.968 7.968 8.932 -0.965 RESID 36 (T): HA 4.372 4.372 4.133 0.239 RESID 36 (T): CA 62.615 62.615 65.257 -2.642 RESID 36 (T): CB 69.567 69.567 69.244 0.323 RESID 36 (T): H 7.771 7.771 8.103 -0.332 RESID 37 (S): HA 4.535 4.535 4.444 0.091 RESID 37 (S): CB 64.134 64.134 64.167 -0.033 RESID 37 (S): H 7.987 7.987 7.910 0.077 N HA C CA CB H RESID 3 (Y): ----- 0.066 ----- 0.695 0.422 -0.180 RESID 4 (Q): ----- -0.070 ----- -0.321 0.626 -0.210 RESID 5 (D): ----- 0.021 ----- -0.340 -1.866 0.032 RESID 6 (C): ----- 0.051 ----- -1.854 10.817 -0.131 RESID 7 (L): ----- -0.021 ----- 0.440 0.609 -0.162 RESID 8 (S): ----- 0.214 ----- -0.418 0.166 0.341 RESID 9 (E): ----- 0.169 ----- -0.933 -1.515 -0.158 RESID 10 (C): ----- 0.211 ----- -3.611 12.301 0.046 RESID 11 (N): ----- -0.252 ----- 0.757 0.302 0.187 RESID 12 (S): ----- -0.025 ----- 1.123 0.070 -0.140 RESID 13 (R): ----- -0.235 ----- 1.125 -0.448 0.124 RESID 14 (C): ----- -0.015 ----- ----- 11.589 -0.606 RESID 15 (T): ----- 0.014 ----- 0.378 1.277 -0.445 RESID 16 (Y): ----- 0.059 ----- ----- -1.028 -0.203 RESID 17 (I): ----- -0.019 ----- 0.296 0.711 -0.113 RESID 18 (P): ----- 0.243 ----- 1.258 -0.047 ----- RESID 19 (D): ----- 0.327 ----- ----- 1.288 -0.748 RESID 20 (Y): ----- 0.195 ----- -0.410 0.676 0.237 RESID 21 (A): ----- -0.140 ----- -0.221 0.622 0.091 RESID 22 (G): ----- ----- ----- -0.141 ----- -0.353 RESID 23 (M): ----- -0.184 ----- 2.107 -0.620 0.424 RESID 24 (R): ----- -0.303 ----- -0.284 -0.934 -0.068 RESID 25 (A): ----- -0.073 ----- -0.126 -0.141 -0.461 RESID 26 (C): ----- -0.031 ----- -2.291 8.683 -0.346 RESID 27 (I): ----- -0.163 ----- 0.725 0.559 0.062 RESID 28 (G): ----- ----- ----- 0.139 ----- 0.054 RESID 29 (L): ----- -0.297 ----- 0.070 -0.231 -0.178 RESID 30 (C): ----- 0.444 ----- ----- 12.752 -0.423 RESID 31 (A): ----- 0.119 ----- 0.434 -0.569 0.643 RESID 32 (P): ----- 0.231 ----- -0.013 -0.562 ----- RESID 33 (A): ----- 0.084 ----- 0.045 0.497 -0.612 RESID 34 (C): ----- 0.588 ----- ----- 13.434 0.029 RESID 35 (L): ----- 0.076 ----- 0.153 0.059 -0.965 RESID 36 (T): ----- 0.239 ----- -2.642 0.323 -0.332 RESID 37 (S): ----- 0.091 ----- ----- -0.033 0.077 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.200 ppm Count: 38 Average Difference: -0.059 +/- 0.194 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.172 ppm Count: 30 Average Difference: 0.118 +/- 1.186 ppm DATA CS_STAT_INFO CB RMS: 4.960 ppm Count: 34 Average Difference: -2.050 +/- 4.585 ppm DATA CS_STAT_INFO HN RMS: 0.355 ppm Count: 34 Average Difference: 0.129 +/- 0.335 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.174 4.174 4.265 -0.091 RESID 2 (R): CA 59.523 59.523 58.651 0.872 RESID 2 (R): CB 30.068 30.068 30.130 -0.062 RESID 2 (R): H 8.868 8.868 8.537 0.331 RESID 3 (Y): HA 4.283 4.283 4.192 0.091 RESID 3 (Y): CA 61.888 61.888 61.363 0.525 RESID 3 (Y): CB 38.367 38.367 38.374 -0.007 RESID 3 (Y): H 8.358 8.358 8.449 -0.091 RESID 4 (Q): HA 3.752 3.752 3.923 -0.171 RESID 4 (Q): CA 58.954 58.954 58.860 0.094 RESID 4 (Q): CB 28.291 28.291 27.638 0.653 RESID 4 (Q): H 8.314 8.314 8.638 -0.324 RESID 5 (D): HA 4.412 4.412 4.449 -0.037 RESID 5 (D): CA 57.034 57.034 57.470 -0.436 RESID 5 (D): CB 39.028 39.028 40.991 -1.963 RESID 5 (D): H 8.148 8.148 8.272 -0.124 RESID 6 (C): HA 4.186 4.186 4.237 -0.051 RESID 6 (C): CA 60.303 60.303 62.657 -2.354 RESID 6 (C): CB 37.020 37.020 26.135 10.885 RESID 6 (C): H 8.207 8.207 7.834 0.373 RESID 7 (L): HA 3.703 3.703 3.874 -0.171 RESID 7 (L): CA 58.471 58.471 57.823 0.648 RESID 7 (L): CB 42.118 42.118 41.596 0.522 RESID 7 (L): H 8.427 8.427 8.172 0.255 RESID 8 (S): HA 4.207 4.207 3.955 0.252 RESID 8 (S): CA 61.942 61.942 62.562 -0.620 RESID 8 (S): CB 62.941 62.941 62.792 0.149 RESID 8 (S): H 8.397 8.397 8.110 0.287 RESID 9 (E): HA 4.145 4.145 4.016 0.129 RESID 9 (E): CA 59.008 59.008 59.649 -0.641 RESID 9 (E): CB 27.929 27.929 29.559 -1.630 RESID 9 (E): H 8.121 8.121 8.024 0.097 RESID 10 (C): HA 4.253 4.253 4.055 0.198 RESID 10 (C): CA 59.671 59.671 62.987 -3.316 RESID 10 (C): CB 38.421 38.421 26.161 12.260 RESID 10 (C): H 8.396 8.396 8.335 0.061 RESID 11 (N): HA 4.123 4.123 4.388 -0.265 RESID 11 (N): CA 57.101 57.101 56.576 0.525 RESID 11 (N): CB 38.725 38.725 38.218 0.507 RESID 11 (N): H 8.710 8.710 8.540 0.170 RESID 12 (S): HA 4.211 4.211 4.320 -0.109 RESID 12 (S): CA 61.961 61.961 60.904 1.057 RESID 12 (S): CB 62.948 62.948 62.983 -0.035 RESID 12 (S): H 8.029 8.029 8.113 -0.084 RESID 13 (R): HA 4.182 4.182 4.362 -0.180 RESID 13 (R): CA 59.154 59.154 58.084 1.070 RESID 13 (R): CB 30.091 30.091 30.630 -0.539 RESID 13 (R): H 7.955 7.955 7.858 0.097 RESID 14 (C): HA 4.732 4.732 4.795 -0.063 RESID 14 (C): CB 37.752 37.752 26.048 11.704 RESID 14 (C): H 7.926 7.926 8.328 -0.402 RESID 15 (T): HA 4.117 4.117 4.118 -0.001 RESID 15 (T): CA 64.667 64.667 64.376 0.291 RESID 15 (T): CB 69.599 69.599 68.826 0.773 RESID 15 (T): H 7.641 7.641 8.155 -0.514 RESID 16 (Y): HA 4.428 4.428 4.390 0.038 RESID 16 (Y): CB 37.869 37.869 38.865 -0.996 RESID 16 (Y): H 7.370 7.370 7.722 -0.352 RESID 17 (I): HA 4.187 4.187 4.162 0.025 RESID 17 (I): CA 59.521 59.521 59.551 -0.030 RESID 17 (I): CB 38.821 38.821 38.092 0.729 RESID 17 (I): H 7.385 7.385 7.544 -0.159 RESID 18 (P): HA 4.459 4.459 4.339 0.120 RESID 18 (P): CA 64.517 64.517 63.559 0.958 RESID 18 (P): CB 31.720 31.720 31.950 -0.230 RESID 19 (D): HA 4.824 4.824 4.480 0.344 RESID 19 (D): CB 41.791 41.791 40.001 1.790 RESID 19 (D): H 7.527 7.527 8.394 -0.867 RESID 20 (Y): HA 4.206 4.206 4.029 0.177 RESID 20 (Y): CA 61.913 61.913 60.854 1.059 RESID 20 (Y): CB 38.618 38.618 36.794 1.825 RESID 20 (Y): H 8.858 8.858 8.353 0.505 RESID 21 (A): HA 3.964 3.964 4.194 -0.230 RESID 21 (A): CA 55.366 55.366 55.377 -0.011 RESID 21 (A): CB 18.060 18.060 17.211 0.849 RESID 21 (A): H 8.669 8.669 7.834 0.835 RESID 22 (G): CA 46.921 46.921 47.062 -0.141 RESID 22 (G): H 8.106 8.106 8.278 -0.172 RESID 23 (M): HA 3.983 3.983 4.205 -0.222 RESID 23 (M): CA 60.246 60.246 58.203 2.043 RESID 23 (M): CB 31.953 31.953 32.727 -0.774 RESID 23 (M): H 8.406 8.406 8.344 0.062 RESID 24 (R): HA 3.795 3.795 4.060 -0.265 RESID 24 (R): CA 58.767 58.767 59.579 -0.812 RESID 24 (R): CB 29.097 29.097 30.266 -1.169 RESID 24 (R): H 8.411 8.411 8.167 0.244 RESID 25 (A): HA 4.133 4.133 4.195 -0.062 RESID 25 (A): CA 54.891 54.891 54.993 -0.102 RESID 25 (A): CB 18.060 18.060 18.166 -0.106 RESID 25 (A): H 8.004 8.004 8.654 -0.650 RESID 26 (C): HA 4.138 4.138 4.163 -0.025 RESID 26 (C): CA 60.160 60.160 62.384 -2.224 RESID 26 (C): CB 35.207 35.207 26.535 8.672 RESID 26 (C): H 7.761 7.761 8.032 -0.271 RESID 27 (I): HA 3.725 3.725 3.833 -0.108 RESID 27 (I): CA 65.188 65.188 64.569 0.619 RESID 27 (I): CB 38.232 38.232 37.638 0.594 RESID 27 (I): H 8.363 8.363 8.202 0.161 RESID 28 (G): CA 46.835 46.835 46.737 0.097 RESID 28 (G): H 8.037 8.037 8.000 0.037 RESID 29 (L): HA 4.380 4.380 4.673 -0.293 RESID 29 (L): CA 55.833 55.833 55.802 0.031 RESID 29 (L): CB 42.688 42.688 42.863 -0.175 RESID 29 (L): H 7.457 7.457 7.636 -0.179 RESID 30 (C): HA 4.497 4.497 4.036 0.461 RESID 30 (C): CB 38.468 38.468 25.587 12.881 RESID 30 (C): H 7.869 7.869 8.291 -0.422 RESID 31 (A): HA 4.259 4.259 4.063 0.196 RESID 31 (A): CA 57.288 57.288 56.969 0.319 RESID 31 (A): CB 15.569 15.569 16.050 -0.481 RESID 31 (A): H 8.506 8.506 7.910 0.596 RESID 32 (P): HA 4.374 4.374 4.138 0.236 RESID 32 (P): CA 66.018 66.018 66.118 -0.100 RESID 32 (P): CB 30.645 30.645 31.147 -0.502 RESID 33 (A): HA 4.241 4.241 4.214 0.027 RESID 33 (A): CA 54.851 54.851 55.075 -0.224 RESID 33 (A): CB 18.667 18.667 18.129 0.538 RESID 33 (A): H 7.427 7.427 8.082 -0.655 RESID 34 (C): HA 4.797 4.797 4.259 0.538 RESID 34 (C): CB 39.519 39.519 26.303 13.216 RESID 34 (C): H 8.137 8.137 8.142 -0.005 RESID 35 (L): HA 4.299 4.299 4.240 0.059 RESID 35 (L): CA 57.660 57.660 57.858 -0.198 RESID 35 (L): CB 42.671 42.671 41.443 1.228 RESID 35 (L): H 7.968 7.968 9.023 -1.055 RESID 36 (T): HA 4.372 4.372 4.156 0.216 RESID 36 (T): CA 62.615 62.615 64.660 -2.045 RESID 36 (T): CB 69.567 69.567 68.892 0.675 RESID 36 (T): H 7.771 7.771 8.113 -0.342 RESID 37 (S): HA 4.535 4.535 4.496 0.039 RESID 37 (S): CB 64.134 64.134 63.879 0.255 RESID 37 (S): H 7.987 7.987 7.902 0.085 N HA C CA CB H RESID 3 (Y): ----- 0.091 ----- 0.525 -0.007 -0.091 RESID 4 (Q): ----- -0.171 ----- 0.094 0.653 -0.324 RESID 5 (D): ----- -0.037 ----- -0.436 -1.963 -0.124 RESID 6 (C): ----- -0.051 ----- -2.354 10.885 0.373 RESID 7 (L): ----- -0.171 ----- 0.648 0.522 0.255 RESID 8 (S): ----- 0.252 ----- -0.620 0.149 0.287 RESID 9 (E): ----- 0.129 ----- -0.641 -1.630 0.097 RESID 10 (C): ----- 0.198 ----- -3.316 12.260 0.061 RESID 11 (N): ----- -0.265 ----- 0.525 0.507 0.170 RESID 12 (S): ----- -0.109 ----- 1.057 -0.035 -0.084 RESID 13 (R): ----- -0.180 ----- 1.070 -0.539 0.097 RESID 14 (C): ----- -0.063 ----- ----- 11.704 -0.402 RESID 15 (T): ----- -0.001 ----- 0.291 0.773 -0.514 RESID 16 (Y): ----- 0.038 ----- ----- -0.996 -0.352 RESID 17 (I): ----- 0.025 ----- -0.030 0.729 -0.159 RESID 18 (P): ----- 0.120 ----- 0.958 -0.230 ----- RESID 19 (D): ----- 0.344 ----- ----- 1.790 -0.867 RESID 20 (Y): ----- 0.177 ----- 1.059 1.825 0.505 RESID 21 (A): ----- -0.230 ----- -0.011 0.849 0.835 RESID 22 (G): ----- ----- ----- -0.141 ----- -0.172 RESID 23 (M): ----- -0.222 ----- 2.043 -0.774 0.062 RESID 24 (R): ----- -0.265 ----- -0.812 -1.169 0.244 RESID 25 (A): ----- -0.062 ----- -0.102 -0.106 -0.650 RESID 26 (C): ----- -0.025 ----- -2.224 8.672 -0.271 RESID 27 (I): ----- -0.108 ----- 0.619 0.594 0.161 RESID 28 (G): ----- ----- ----- 0.097 ----- 0.037 RESID 29 (L): ----- -0.293 ----- 0.031 -0.175 -0.179 RESID 30 (C): ----- 0.461 ----- ----- 12.881 -0.422 RESID 31 (A): ----- 0.196 ----- 0.319 -0.481 0.596 RESID 32 (P): ----- 0.236 ----- -0.100 -0.502 ----- RESID 33 (A): ----- 0.027 ----- -0.224 0.538 -0.655 RESID 34 (C): ----- 0.538 ----- ----- 13.216 -0.005 RESID 35 (L): ----- 0.059 ----- -0.198 1.228 -1.055 RESID 36 (T): ----- 0.216 ----- -2.045 0.675 -0.342 RESID 37 (S): ----- 0.039 ----- ----- 0.255 0.085 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.203 ppm Count: 38 Average Difference: -0.040 +/- 0.201 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.129 ppm Count: 30 Average Difference: 0.102 +/- 1.144 ppm DATA CS_STAT_INFO CB RMS: 4.982 ppm Count: 34 Average Difference: -2.119 +/- 4.577 ppm DATA CS_STAT_INFO HN RMS: 0.410 ppm Count: 34 Average Difference: 0.073 +/- 0.409 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.174 4.174 4.260 -0.086 RESID 2 (R): CA 59.523 59.523 57.991 1.532 RESID 2 (R): CB 30.068 30.068 29.798 0.270 RESID 2 (R): H 8.868 8.868 8.664 0.204 RESID 3 (Y): HA 4.283 4.283 4.215 0.068 RESID 3 (Y): CA 61.888 61.888 62.027 -0.139 RESID 3 (Y): CB 38.367 38.367 38.077 0.290 RESID 3 (Y): H 8.358 8.358 8.551 -0.193 RESID 4 (Q): HA 3.752 3.752 4.099 -0.347 RESID 4 (Q): CA 58.954 58.954 59.819 -0.865 RESID 4 (Q): CB 28.291 28.291 28.141 0.150 RESID 4 (Q): H 8.314 8.314 8.661 -0.347 RESID 5 (D): HA 4.412 4.412 4.555 -0.143 RESID 5 (D): CA 57.034 57.034 57.634 -0.600 RESID 5 (D): CB 39.028 39.028 41.085 -2.057 RESID 5 (D): H 8.148 8.148 8.206 -0.058 RESID 6 (C): HA 4.186 4.186 4.227 -0.041 RESID 6 (C): CA 60.303 60.303 62.706 -2.403 RESID 6 (C): CB 37.020 37.020 26.305 10.716 RESID 6 (C): H 8.207 8.207 8.053 0.154 RESID 7 (L): HA 3.703 3.703 4.077 -0.374 RESID 7 (L): CA 58.471 58.471 57.815 0.657 RESID 7 (L): CB 42.118 42.118 40.444 1.674 RESID 7 (L): H 8.427 8.427 8.199 0.228 RESID 8 (S): HA 4.207 4.207 4.046 0.161 RESID 8 (S): CA 61.942 61.942 62.331 -0.389 RESID 8 (S): CB 62.941 62.941 63.126 -0.185 RESID 8 (S): H 8.397 8.397 8.519 -0.122 RESID 9 (E): HA 4.145 4.145 3.984 0.161 RESID 9 (E): CA 59.008 59.008 59.213 -0.205 RESID 9 (E): CB 27.929 27.929 29.296 -1.367 RESID 9 (E): H 8.121 8.121 8.014 0.107 RESID 10 (C): HA 4.253 4.253 4.081 0.172 RESID 10 (C): CA 59.671 59.671 62.610 -2.939 RESID 10 (C): CB 38.421 38.421 26.346 12.075 RESID 10 (C): H 8.396 8.396 8.181 0.215 RESID 11 (N): HA 4.123 4.123 4.410 -0.287 RESID 11 (N): CA 57.101 57.101 56.479 0.622 RESID 11 (N): CB 38.725 38.725 37.961 0.764 RESID 11 (N): H 8.710 8.710 8.611 0.099 RESID 12 (S): HA 4.211 4.211 4.304 -0.093 RESID 12 (S): CA 61.961 61.961 61.092 0.869 RESID 12 (S): CB 62.948 62.948 63.001 -0.053 RESID 12 (S): H 8.029 8.029 8.166 -0.137 RESID 13 (R): HA 4.182 4.182 4.328 -0.146 RESID 13 (R): CA 59.154 59.154 58.640 0.514 RESID 13 (R): CB 30.091 30.091 30.834 -0.743 RESID 13 (R): H 7.955 7.955 7.803 0.152 RESID 14 (C): HA 4.732 4.732 4.738 -0.006 RESID 14 (C): CB 37.752 37.752 26.225 11.527 RESID 14 (C): H 7.926 7.926 8.403 -0.477 RESID 15 (T): HA 4.117 4.117 4.114 0.003 RESID 15 (T): CA 64.667 64.667 64.705 -0.038 RESID 15 (T): CB 69.599 69.599 68.573 1.026 RESID 15 (T): H 7.641 7.641 7.990 -0.349 RESID 16 (Y): HA 4.428 4.428 4.404 0.024 RESID 16 (Y): CB 37.869 37.869 38.854 -0.985 RESID 16 (Y): H 7.370 7.370 7.665 -0.295 RESID 17 (I): HA 4.187 4.187 4.084 0.103 RESID 17 (I): CA 59.521 59.521 58.540 0.981 RESID 17 (I): CB 38.821 38.821 36.739 2.082 RESID 17 (I): H 7.385 7.385 7.593 -0.208 RESID 18 (P): HA 4.459 4.459 4.261 0.198 RESID 18 (P): CA 64.517 64.517 63.537 0.980 RESID 18 (P): CB 31.720 31.720 31.967 -0.247 RESID 19 (D): HA 4.824 4.824 4.411 0.413 RESID 19 (D): CB 41.791 41.791 40.934 0.858 RESID 19 (D): H 7.527 7.527 8.252 -0.725 RESID 20 (Y): HA 4.206 4.206 3.956 0.250 RESID 20 (Y): CA 61.913 61.913 61.448 0.465 RESID 20 (Y): CB 38.618 38.618 37.791 0.827 RESID 20 (Y): H 8.858 8.858 8.375 0.483 RESID 21 (A): HA 3.964 3.964 4.039 -0.075 RESID 21 (A): CA 55.366 55.366 55.485 -0.119 RESID 21 (A): CB 18.060 18.060 17.575 0.485 RESID 21 (A): H 8.669 8.669 8.332 0.337 RESID 22 (G): CA 46.921 46.921 47.183 -0.262 RESID 22 (G): H 8.106 8.106 7.941 0.165 RESID 23 (M): HA 3.983 3.983 4.107 -0.124 RESID 23 (M): CA 60.246 60.246 58.707 1.539 RESID 23 (M): CB 31.953 31.953 32.551 -0.598 RESID 23 (M): H 8.406 8.406 8.106 0.300 RESID 24 (R): HA 3.795 3.795 4.077 -0.282 RESID 24 (R): CA 58.767 58.767 59.531 -0.764 RESID 24 (R): CB 29.097 29.097 30.279 -1.182 RESID 24 (R): H 8.411 8.411 8.364 0.047 RESID 25 (A): HA 4.133 4.133 4.154 -0.021 RESID 25 (A): CA 54.891 54.891 55.023 -0.132 RESID 25 (A): CB 18.060 18.060 18.126 -0.066 RESID 25 (A): H 8.004 8.004 8.575 -0.571 RESID 26 (C): HA 4.138 4.138 4.184 -0.046 RESID 26 (C): CA 60.160 60.160 62.535 -2.375 RESID 26 (C): CB 35.207 35.207 26.667 8.540 RESID 26 (C): H 7.761 7.761 8.589 -0.828 RESID 27 (I): HA 3.725 3.725 3.763 -0.038 RESID 27 (I): CA 65.188 65.188 64.918 0.270 RESID 27 (I): CB 38.232 38.232 37.589 0.643 RESID 27 (I): H 8.363 8.363 8.096 0.267 RESID 28 (G): CA 46.835 46.835 46.819 0.016 RESID 28 (G): H 8.037 8.037 8.079 -0.042 RESID 29 (L): HA 4.380 4.380 4.508 -0.128 RESID 29 (L): CA 55.833 55.833 55.781 0.052 RESID 29 (L): CB 42.688 42.688 42.516 0.172 RESID 29 (L): H 7.457 7.457 7.709 -0.252 RESID 30 (C): HA 4.497 4.497 4.007 0.490 RESID 30 (C): CB 38.468 38.468 25.412 13.056 RESID 30 (C): H 7.869 7.869 8.186 -0.317 RESID 31 (A): HA 4.259 4.259 3.965 0.294 RESID 31 (A): CA 57.288 57.288 56.734 0.554 RESID 31 (A): CB 15.569 15.569 16.128 -0.559 RESID 31 (A): H 8.506 8.506 7.961 0.545 RESID 32 (P): HA 4.374 4.374 4.035 0.339 RESID 32 (P): CA 66.018 66.018 65.963 0.055 RESID 32 (P): CB 30.645 30.645 31.115 -0.470 RESID 33 (A): HA 4.241 4.241 3.956 0.285 RESID 33 (A): CA 54.851 54.851 55.418 -0.567 RESID 33 (A): CB 18.667 18.667 18.069 0.598 RESID 33 (A): H 7.427 7.427 7.918 -0.491 RESID 34 (C): HA 4.797 4.797 4.157 0.640 RESID 34 (C): CB 39.519 39.519 25.742 13.777 RESID 34 (C): H 8.137 8.137 7.940 0.197 RESID 35 (L): HA 4.299 4.299 4.220 0.079 RESID 35 (L): CA 57.660 57.660 57.691 -0.031 RESID 35 (L): CB 42.671 42.671 41.772 0.899 RESID 35 (L): H 7.968 7.968 8.150 -0.182 RESID 36 (T): HA 4.372 4.372 4.190 0.182 RESID 36 (T): CA 62.615 62.615 64.956 -2.341 RESID 36 (T): CB 69.567 69.567 69.040 0.528 RESID 36 (T): H 7.771 7.771 7.884 -0.113 RESID 37 (S): HA 4.535 4.535 4.474 0.061 RESID 37 (S): CB 64.134 64.134 64.109 0.025 RESID 37 (S): H 7.987 7.987 7.777 0.210 N HA C CA CB H RESID 3 (Y): ----- 0.068 ----- -0.139 0.290 -0.193 RESID 4 (Q): ----- -0.347 ----- -0.865 0.150 -0.347 RESID 5 (D): ----- -0.143 ----- -0.600 -2.057 -0.058 RESID 6 (C): ----- -0.041 ----- -2.403 10.716 0.154 RESID 7 (L): ----- -0.374 ----- 0.657 1.674 0.228 RESID 8 (S): ----- 0.161 ----- -0.389 -0.185 -0.122 RESID 9 (E): ----- 0.161 ----- -0.205 -1.367 0.107 RESID 10 (C): ----- 0.172 ----- -2.939 12.075 0.215 RESID 11 (N): ----- -0.287 ----- 0.622 0.764 0.099 RESID 12 (S): ----- -0.093 ----- 0.869 -0.053 -0.137 RESID 13 (R): ----- -0.146 ----- 0.514 -0.743 0.152 RESID 14 (C): ----- -0.006 ----- ----- 11.527 -0.477 RESID 15 (T): ----- 0.003 ----- -0.038 1.026 -0.349 RESID 16 (Y): ----- 0.024 ----- ----- -0.985 -0.295 RESID 17 (I): ----- 0.103 ----- 0.981 2.082 -0.208 RESID 18 (P): ----- 0.198 ----- 0.980 -0.247 ----- RESID 19 (D): ----- 0.413 ----- ----- 0.858 -0.725 RESID 20 (Y): ----- 0.250 ----- 0.465 0.827 0.483 RESID 21 (A): ----- -0.075 ----- -0.119 0.485 0.337 RESID 22 (G): ----- ----- ----- -0.262 ----- 0.165 RESID 23 (M): ----- -0.124 ----- 1.539 -0.598 0.300 RESID 24 (R): ----- -0.282 ----- -0.764 -1.182 0.047 RESID 25 (A): ----- -0.021 ----- -0.132 -0.066 -0.571 RESID 26 (C): ----- -0.046 ----- -2.375 8.540 -0.828 RESID 27 (I): ----- -0.038 ----- 0.270 0.643 0.267 RESID 28 (G): ----- ----- ----- 0.016 ----- -0.042 RESID 29 (L): ----- -0.128 ----- 0.052 0.172 -0.252 RESID 30 (C): ----- 0.490 ----- ----- 13.056 -0.317 RESID 31 (A): ----- 0.294 ----- 0.554 -0.559 0.545 RESID 32 (P): ----- 0.339 ----- 0.055 -0.470 ----- RESID 33 (A): ----- 0.285 ----- -0.567 0.598 -0.491 RESID 34 (C): ----- 0.640 ----- ----- 13.777 0.197 RESID 35 (L): ----- 0.079 ----- -0.031 0.899 -0.182 RESID 36 (T): ----- 0.182 ----- -2.341 0.528 -0.113 RESID 37 (S): ----- 0.061 ----- ----- 0.025 0.210 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.230 ppm Count: 38 Average Difference: -0.063 +/- 0.225 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.110 ppm Count: 30 Average Difference: 0.169 +/- 1.115 ppm DATA CS_STAT_INFO CB RMS: 4.998 ppm Count: 34 Average Difference: -2.131 +/- 4.588 ppm DATA CS_STAT_INFO HN RMS: 0.334 ppm Count: 34 Average Difference: 0.059 +/- 0.334 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.174 4.174 4.068 0.106 RESID 2 (R): CA 59.523 59.523 58.990 0.533 RESID 2 (R): CB 30.068 30.068 30.074 -0.006 RESID 2 (R): H 8.868 8.868 8.815 0.053 RESID 3 (Y): HA 4.283 4.283 4.222 0.061 RESID 3 (Y): CA 61.888 61.888 61.190 0.698 RESID 3 (Y): CB 38.367 38.367 38.262 0.105 RESID 3 (Y): H 8.358 8.358 8.436 -0.078 RESID 4 (Q): HA 3.752 3.752 3.987 -0.235 RESID 4 (Q): CA 58.954 58.954 59.644 -0.690 RESID 4 (Q): CB 28.291 28.291 28.211 0.080 RESID 4 (Q): H 8.314 8.314 9.128 -0.814 RESID 5 (D): HA 4.412 4.412 4.413 -0.001 RESID 5 (D): CA 57.034 57.034 57.552 -0.518 RESID 5 (D): CB 39.028 39.028 41.171 -2.143 RESID 5 (D): H 8.148 8.148 8.278 -0.130 RESID 6 (C): HA 4.186 4.186 4.069 0.117 RESID 6 (C): CA 60.303 60.303 63.127 -2.824 RESID 6 (C): CB 37.020 37.020 26.315 10.705 RESID 6 (C): H 8.207 8.207 8.073 0.134 RESID 7 (L): HA 3.703 3.703 3.868 -0.165 RESID 7 (L): CA 58.471 58.471 58.519 -0.048 RESID 7 (L): CB 42.118 42.118 41.392 0.726 RESID 7 (L): H 8.427 8.427 8.314 0.113 RESID 8 (S): HA 4.207 4.207 4.267 -0.060 RESID 8 (S): CA 61.942 61.942 61.906 0.037 RESID 8 (S): CB 62.941 62.941 62.718 0.223 RESID 8 (S): H 8.397 8.397 8.358 0.039 RESID 9 (E): HA 4.145 4.145 3.981 0.164 RESID 9 (E): CA 59.008 59.008 59.509 -0.501 RESID 9 (E): CB 27.929 27.929 29.781 -1.852 RESID 9 (E): H 8.121 8.121 7.907 0.214 RESID 10 (C): HA 4.253 4.253 4.079 0.174 RESID 10 (C): CA 59.671 59.671 63.192 -3.521 RESID 10 (C): CB 38.421 38.421 26.267 12.154 RESID 10 (C): H 8.396 8.396 8.530 -0.134 RESID 11 (N): HA 4.123 4.123 4.399 -0.276 RESID 11 (N): CA 57.101 57.101 56.613 0.488 RESID 11 (N): CB 38.725 38.725 37.701 1.024 RESID 11 (N): H 8.710 8.710 8.368 0.342 RESID 12 (S): HA 4.211 4.211 4.260 -0.049 RESID 12 (S): CA 61.961 61.961 61.198 0.763 RESID 12 (S): CB 62.948 62.948 62.923 0.025 RESID 12 (S): H 8.029 8.029 8.639 -0.610 RESID 13 (R): HA 4.182 4.182 4.417 -0.235 RESID 13 (R): CA 59.154 59.154 57.658 1.496 RESID 13 (R): CB 30.091 30.091 30.712 -0.621 RESID 13 (R): H 7.955 7.955 7.861 0.094 RESID 14 (C): HA 4.732 4.732 4.491 0.241 RESID 14 (C): CB 37.752 37.752 25.495 12.257 RESID 14 (C): H 7.926 7.926 8.271 -0.345 RESID 15 (T): HA 4.117 4.117 4.099 0.018 RESID 15 (T): CA 64.667 64.667 64.179 0.488 RESID 15 (T): CB 69.599 69.599 68.145 1.454 RESID 15 (T): H 7.641 7.641 8.370 -0.729 RESID 16 (Y): HA 4.428 4.428 4.360 0.068 RESID 16 (Y): CB 37.869 37.869 39.065 -1.196 RESID 16 (Y): H 7.370 7.370 7.404 -0.034 RESID 17 (I): HA 4.187 4.187 4.136 0.051 RESID 17 (I): CA 59.521 59.521 58.669 0.852 RESID 17 (I): CB 38.821 38.821 36.874 1.947 RESID 17 (I): H 7.385 7.385 7.538 -0.153 RESID 18 (P): HA 4.459 4.459 4.228 0.231 RESID 18 (P): CA 64.517 64.517 63.375 1.142 RESID 18 (P): CB 31.720 31.720 32.091 -0.371 RESID 19 (D): HA 4.824 4.824 4.680 0.144 RESID 19 (D): CB 41.791 41.791 40.684 1.107 RESID 19 (D): H 7.527 7.527 8.288 -0.761 RESID 20 (Y): HA 4.206 4.206 3.989 0.217 RESID 20 (Y): CA 61.913 61.913 62.898 -0.985 RESID 20 (Y): CB 38.618 38.618 38.028 0.590 RESID 20 (Y): H 8.858 8.858 8.959 -0.101 RESID 21 (A): HA 3.964 3.964 4.095 -0.131 RESID 21 (A): CA 55.366 55.366 55.611 -0.245 RESID 21 (A): CB 18.060 18.060 17.456 0.604 RESID 21 (A): H 8.669 8.669 8.633 0.036 RESID 22 (G): CA 46.921 46.921 46.923 -0.002 RESID 22 (G): H 8.106 8.106 8.585 -0.479 RESID 23 (M): HA 3.983 3.983 4.138 -0.155 RESID 23 (M): CA 60.246 60.246 58.486 1.760 RESID 23 (M): CB 31.953 31.953 32.637 -0.684 RESID 23 (M): H 8.406 8.406 8.102 0.304 RESID 24 (R): HA 3.795 3.795 3.981 -0.186 RESID 24 (R): CA 58.767 58.767 59.331 -0.564 RESID 24 (R): CB 29.097 29.097 30.052 -0.955 RESID 24 (R): H 8.411 8.411 8.250 0.161 RESID 25 (A): HA 4.133 4.133 4.128 0.005 RESID 25 (A): CA 54.891 54.891 55.053 -0.162 RESID 25 (A): CB 18.060 18.060 18.151 -0.090 RESID 25 (A): H 8.004 8.004 8.214 -0.210 RESID 26 (C): HA 4.138 4.138 4.126 0.012 RESID 26 (C): CA 60.160 60.160 62.405 -2.245 RESID 26 (C): CB 35.207 35.207 26.485 8.722 RESID 26 (C): H 7.761 7.761 7.932 -0.171 RESID 27 (I): HA 3.725 3.725 3.615 0.110 RESID 27 (I): CA 65.188 65.188 65.273 -0.085 RESID 27 (I): CB 38.232 38.232 37.510 0.722 RESID 27 (I): H 8.363 8.363 8.588 -0.225 RESID 28 (G): CA 46.835 46.835 46.938 -0.103 RESID 28 (G): H 8.037 8.037 8.011 0.026 RESID 29 (L): HA 4.380 4.380 4.528 -0.148 RESID 29 (L): CA 55.833 55.833 55.611 0.222 RESID 29 (L): CB 42.688 42.688 42.602 0.086 RESID 29 (L): H 7.457 7.457 7.771 -0.314 RESID 30 (C): HA 4.497 4.497 4.025 0.472 RESID 30 (C): CB 38.468 38.468 25.337 13.132 RESID 30 (C): H 7.869 7.869 8.162 -0.293 RESID 31 (A): HA 4.259 4.259 4.049 0.210 RESID 31 (A): CA 57.288 57.288 57.044 0.244 RESID 31 (A): CB 15.569 15.569 16.108 -0.539 RESID 31 (A): H 8.506 8.506 7.922 0.584 RESID 32 (P): HA 4.374 4.374 4.098 0.276 RESID 32 (P): CA 66.018 66.018 65.866 0.152 RESID 32 (P): CB 30.645 30.645 31.122 -0.477 RESID 33 (A): HA 4.241 4.241 4.007 0.234 RESID 33 (A): CA 54.851 54.851 55.205 -0.354 RESID 33 (A): CB 18.667 18.667 18.080 0.587 RESID 33 (A): H 7.427 7.427 8.075 -0.648 RESID 34 (C): HA 4.797 4.797 4.089 0.708 RESID 34 (C): CB 39.519 39.519 25.621 13.898 RESID 34 (C): H 8.137 8.137 7.966 0.171 RESID 35 (L): HA 4.299 4.299 3.910 0.389 RESID 35 (L): CA 57.660 57.660 57.777 -0.117 RESID 35 (L): CB 42.671 42.671 41.853 0.818 RESID 35 (L): H 7.968 7.968 8.219 -0.251 RESID 36 (T): HA 4.372 4.372 4.151 0.221 RESID 36 (T): CA 62.615 62.615 65.618 -3.003 RESID 36 (T): CB 69.567 69.567 68.906 0.661 RESID 36 (T): H 7.771 7.771 7.994 -0.223 RESID 37 (S): HA 4.535 4.535 4.403 0.132 RESID 37 (S): CB 64.134 64.134 63.844 0.290 RESID 37 (S): H 7.987 7.987 7.802 0.185 N HA C CA CB H RESID 3 (Y): ----- 0.061 ----- 0.698 0.105 -0.078 RESID 4 (Q): ----- -0.235 ----- -0.690 0.080 -0.814 RESID 5 (D): ----- -0.001 ----- -0.518 -2.143 -0.130 RESID 6 (C): ----- 0.117 ----- -2.824 10.705 0.134 RESID 7 (L): ----- -0.165 ----- -0.048 0.726 0.113 RESID 8 (S): ----- -0.060 ----- 0.037 0.223 0.039 RESID 9 (E): ----- 0.164 ----- -0.501 -1.852 0.214 RESID 10 (C): ----- 0.174 ----- -3.521 12.154 -0.134 RESID 11 (N): ----- -0.276 ----- 0.488 1.024 0.342 RESID 12 (S): ----- -0.049 ----- 0.763 0.025 -0.610 RESID 13 (R): ----- -0.235 ----- 1.496 -0.621 0.094 RESID 14 (C): ----- 0.241 ----- ----- 12.257 -0.345 RESID 15 (T): ----- 0.018 ----- 0.488 1.454 -0.729 RESID 16 (Y): ----- 0.068 ----- ----- -1.196 -0.034 RESID 17 (I): ----- 0.051 ----- 0.852 1.947 -0.153 RESID 18 (P): ----- 0.231 ----- 1.142 -0.371 ----- RESID 19 (D): ----- 0.144 ----- ----- 1.107 -0.761 RESID 20 (Y): ----- 0.217 ----- -0.985 0.590 -0.101 RESID 21 (A): ----- -0.131 ----- -0.245 0.604 0.036 RESID 22 (G): ----- ----- ----- -0.002 ----- -0.479 RESID 23 (M): ----- -0.155 ----- 1.760 -0.684 0.304 RESID 24 (R): ----- -0.186 ----- -0.564 -0.955 0.161 RESID 25 (A): ----- 0.005 ----- -0.162 -0.090 -0.210 RESID 26 (C): ----- 0.012 ----- -2.245 8.722 -0.171 RESID 27 (I): ----- 0.110 ----- -0.085 0.722 -0.225 RESID 28 (G): ----- ----- ----- -0.103 ----- 0.026 RESID 29 (L): ----- -0.148 ----- 0.222 0.086 -0.314 RESID 30 (C): ----- 0.472 ----- ----- 13.132 -0.293 RESID 31 (A): ----- 0.210 ----- 0.244 -0.539 0.584 RESID 32 (P): ----- 0.276 ----- 0.152 -0.477 ----- RESID 33 (A): ----- 0.234 ----- -0.354 0.587 -0.648 RESID 34 (C): ----- 0.708 ----- ----- 13.898 0.171 RESID 35 (L): ----- 0.389 ----- -0.117 0.818 -0.251 RESID 36 (T): ----- 0.221 ----- -3.003 0.661 -0.223 RESID 37 (S): ----- 0.132 ----- ----- 0.290 0.185 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.222 ppm Count: 38 Average Difference: -0.093 +/- 0.205 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.242 ppm Count: 30 Average Difference: 0.236 +/- 1.240 ppm DATA CS_STAT_INFO CB RMS: 5.081 ppm Count: 34 Average Difference: -2.147 +/- 4.674 ppm DATA CS_STAT_INFO HN RMS: 0.349 ppm Count: 34 Average Difference: 0.125 +/- 0.331 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.174 4.174 4.053 0.121 RESID 2 (R): CA 59.523 59.523 59.465 0.057 RESID 2 (R): CB 30.068 30.068 30.225 -0.157 RESID 2 (R): H 8.868 8.868 8.781 0.087 RESID 3 (Y): HA 4.283 4.283 4.120 0.163 RESID 3 (Y): CA 61.888 61.888 61.553 0.335 RESID 3 (Y): CB 38.367 38.367 37.673 0.694 RESID 3 (Y): H 8.358 8.358 8.615 -0.257 RESID 4 (Q): HA 3.752 3.752 3.717 0.035 RESID 4 (Q): CA 58.954 58.954 58.969 -0.015 RESID 4 (Q): CB 28.291 28.291 27.449 0.842 RESID 4 (Q): H 8.314 8.314 8.515 -0.201 RESID 5 (D): HA 4.412 4.412 4.321 0.091 RESID 5 (D): CA 57.034 57.034 57.661 -0.627 RESID 5 (D): CB 39.028 39.028 41.236 -2.208 RESID 5 (D): H 8.148 8.148 8.261 -0.113 RESID 6 (C): HA 4.186 4.186 4.089 0.097 RESID 6 (C): CA 60.303 60.303 62.459 -2.156 RESID 6 (C): CB 37.020 37.020 26.273 10.747 RESID 6 (C): H 8.207 8.207 8.311 -0.104 RESID 7 (L): HA 3.703 3.703 3.759 -0.056 RESID 7 (L): CA 58.471 58.471 58.428 0.043 RESID 7 (L): CB 42.118 42.118 41.545 0.573 RESID 7 (L): H 8.427 8.427 8.336 0.091 RESID 8 (S): HA 4.207 4.207 3.985 0.222 RESID 8 (S): CA 61.942 61.942 62.300 -0.358 RESID 8 (S): CB 62.941 62.941 62.582 0.359 RESID 8 (S): H 8.397 8.397 8.048 0.349 RESID 9 (E): HA 4.145 4.145 3.917 0.228 RESID 9 (E): CA 59.008 59.008 59.529 -0.520 RESID 9 (E): CB 27.929 27.929 29.790 -1.861 RESID 9 (E): H 8.121 8.121 7.899 0.222 RESID 10 (C): HA 4.253 4.253 3.980 0.273 RESID 10 (C): CA 59.671 59.671 63.014 -3.343 RESID 10 (C): CB 38.421 38.421 25.995 12.426 RESID 10 (C): H 8.396 8.396 8.427 -0.031 RESID 11 (N): HA 4.123 4.123 4.327 -0.204 RESID 11 (N): CA 57.101 57.101 56.999 0.102 RESID 11 (N): CB 38.725 38.725 38.295 0.430 RESID 11 (N): H 8.710 8.710 8.536 0.174 RESID 12 (S): HA 4.211 4.211 4.233 -0.022 RESID 12 (S): CA 61.961 61.961 60.949 1.012 RESID 12 (S): CB 62.948 62.948 63.178 -0.230 RESID 12 (S): H 8.029 8.029 8.158 -0.129 RESID 13 (R): HA 4.182 4.182 4.313 -0.131 RESID 13 (R): CA 59.154 59.154 58.143 1.011 RESID 13 (R): CB 30.091 30.091 30.562 -0.471 RESID 13 (R): H 7.955 7.955 7.716 0.239 RESID 14 (C): HA 4.732 4.732 4.826 -0.094 RESID 14 (C): CB 37.752 37.752 26.012 11.740 RESID 14 (C): H 7.926 7.926 8.581 -0.655 RESID 15 (T): HA 4.117 4.117 4.123 -0.006 RESID 15 (T): CA 64.667 64.667 64.230 0.437 RESID 15 (T): CB 69.599 69.599 68.392 1.206 RESID 15 (T): H 7.641 7.641 8.065 -0.424 RESID 16 (Y): HA 4.428 4.428 4.397 0.031 RESID 16 (Y): CB 37.869 37.869 38.906 -1.037 RESID 16 (Y): H 7.370 7.370 7.623 -0.253 RESID 17 (I): HA 4.187 4.187 4.080 0.107 RESID 17 (I): CA 59.521 59.521 58.640 0.881 RESID 17 (I): CB 38.821 38.821 36.996 1.825 RESID 17 (I): H 7.385 7.385 7.532 -0.147 RESID 18 (P): HA 4.459 4.459 4.177 0.282 RESID 18 (P): CA 64.517 64.517 62.856 1.661 RESID 18 (P): CB 31.720 31.720 31.674 0.046 RESID 19 (D): HA 4.824 4.824 4.691 0.133 RESID 19 (D): CB 41.791 41.791 43.349 -1.558 RESID 19 (D): H 7.527 7.527 7.439 0.088 RESID 20 (Y): HA 4.206 4.206 4.186 0.020 RESID 20 (Y): CA 61.913 61.913 61.788 0.125 RESID 20 (Y): CB 38.618 38.618 38.285 0.333 RESID 20 (Y): H 8.858 8.858 8.858 0.000 RESID 21 (A): HA 3.964 3.964 4.084 -0.120 RESID 21 (A): CA 55.366 55.366 55.617 -0.251 RESID 21 (A): CB 18.060 18.060 17.663 0.397 RESID 21 (A): H 8.669 8.669 8.063 0.606 RESID 22 (G): CA 46.921 46.921 47.035 -0.114 RESID 22 (G): H 8.106 8.106 8.508 -0.402 RESID 23 (M): HA 3.983 3.983 4.202 -0.219 RESID 23 (M): CA 60.246 60.246 58.271 1.975 RESID 23 (M): CB 31.953 31.953 32.581 -0.628 RESID 23 (M): H 8.406 8.406 8.196 0.210 RESID 24 (R): HA 3.795 3.795 4.022 -0.227 RESID 24 (R): CA 58.767 58.767 59.154 -0.387 RESID 24 (R): CB 29.097 29.097 29.814 -0.718 RESID 24 (R): H 8.411 8.411 8.565 -0.154 RESID 25 (A): HA 4.133 4.133 4.135 -0.002 RESID 25 (A): CA 54.891 54.891 54.996 -0.105 RESID 25 (A): CB 18.060 18.060 18.199 -0.139 RESID 25 (A): H 8.004 8.004 8.157 -0.153 RESID 26 (C): HA 4.138 4.138 4.174 -0.036 RESID 26 (C): CA 60.160 60.160 62.233 -2.073 RESID 26 (C): CB 35.207 35.207 26.468 8.739 RESID 26 (C): H 7.761 7.761 7.908 -0.147 RESID 27 (I): HA 3.725 3.725 4.059 -0.334 RESID 27 (I): CA 65.188 65.188 64.057 1.131 RESID 27 (I): CB 38.232 38.232 37.868 0.364 RESID 27 (I): H 8.363 8.363 8.559 -0.196 RESID 28 (G): CA 46.835 46.835 46.367 0.468 RESID 28 (G): H 8.037 8.037 8.045 -0.008 RESID 29 (L): HA 4.380 4.380 4.751 -0.371 RESID 29 (L): CA 55.833 55.833 55.940 -0.107 RESID 29 (L): CB 42.688 42.688 43.055 -0.367 RESID 29 (L): H 7.457 7.457 7.646 -0.189 RESID 30 (C): HA 4.497 4.497 4.205 0.292 RESID 30 (C): CB 38.468 38.468 25.753 12.714 RESID 30 (C): H 7.869 7.869 8.455 -0.586 RESID 31 (A): HA 4.259 4.259 4.209 0.050 RESID 31 (A): CA 57.288 57.288 56.105 1.183 RESID 31 (A): CB 15.569 15.569 16.236 -0.667 RESID 31 (A): H 8.506 8.506 8.021 0.485 RESID 32 (P): HA 4.374 4.374 4.148 0.226 RESID 32 (P): CA 66.018 66.018 66.163 -0.145 RESID 32 (P): CB 30.645 30.645 31.126 -0.481 RESID 33 (A): HA 4.241 4.241 4.229 0.012 RESID 33 (A): CA 54.851 54.851 55.029 -0.178 RESID 33 (A): CB 18.667 18.667 18.139 0.528 RESID 33 (A): H 7.427 7.427 7.983 -0.556 RESID 34 (C): HA 4.797 4.797 4.291 0.506 RESID 34 (C): CB 39.519 39.519 25.643 13.876 RESID 34 (C): H 8.137 8.137 8.016 0.121 RESID 35 (L): HA 4.299 4.299 4.308 -0.009 RESID 35 (L): CA 57.660 57.660 57.992 -0.332 RESID 35 (L): CB 42.671 42.671 42.289 0.382 RESID 35 (L): H 7.968 7.968 8.479 -0.511 RESID 36 (T): HA 4.372 4.372 4.079 0.293 RESID 36 (T): CA 62.615 62.615 65.041 -2.426 RESID 36 (T): CB 69.567 69.567 68.725 0.842 RESID 36 (T): H 7.771 7.771 8.046 -0.275 RESID 37 (S): HA 4.535 4.535 4.426 0.109 RESID 37 (S): CB 64.134 64.134 64.281 -0.147 RESID 37 (S): H 7.987 7.987 8.006 -0.019 N HA C CA CB H RESID 3 (Y): ----- 0.163 ----- 0.335 0.694 -0.257 RESID 4 (Q): ----- 0.035 ----- -0.015 0.842 -0.201 RESID 5 (D): ----- 0.091 ----- -0.627 -2.208 -0.113 RESID 6 (C): ----- 0.097 ----- -2.156 10.747 -0.104 RESID 7 (L): ----- -0.056 ----- 0.043 0.573 0.091 RESID 8 (S): ----- 0.222 ----- -0.358 0.359 0.349 RESID 9 (E): ----- 0.228 ----- -0.520 -1.861 0.222 RESID 10 (C): ----- 0.273 ----- -3.343 12.426 -0.031 RESID 11 (N): ----- -0.204 ----- 0.102 0.430 0.174 RESID 12 (S): ----- -0.022 ----- 1.012 -0.230 -0.129 RESID 13 (R): ----- -0.131 ----- 1.011 -0.471 0.239 RESID 14 (C): ----- -0.094 ----- ----- 11.740 -0.655 RESID 15 (T): ----- -0.006 ----- 0.437 1.206 -0.424 RESID 16 (Y): ----- 0.031 ----- ----- -1.037 -0.253 RESID 17 (I): ----- 0.107 ----- 0.881 1.825 -0.147 RESID 18 (P): ----- 0.282 ----- 1.661 0.046 ----- RESID 19 (D): ----- 0.133 ----- ----- -1.558 0.088 RESID 20 (Y): ----- 0.020 ----- 0.125 0.333 0.000 RESID 21 (A): ----- -0.120 ----- -0.251 0.397 0.606 RESID 22 (G): ----- ----- ----- -0.114 ----- -0.402 RESID 23 (M): ----- -0.219 ----- 1.975 -0.628 0.210 RESID 24 (R): ----- -0.227 ----- -0.387 -0.718 -0.154 RESID 25 (A): ----- -0.002 ----- -0.105 -0.139 -0.153 RESID 26 (C): ----- -0.036 ----- -2.073 8.739 -0.147 RESID 27 (I): ----- -0.334 ----- 1.131 0.364 -0.196 RESID 28 (G): ----- ----- ----- 0.468 ----- -0.008 RESID 29 (L): ----- -0.371 ----- -0.107 -0.367 -0.189 RESID 30 (C): ----- 0.292 ----- ----- 12.714 -0.586 RESID 31 (A): ----- 0.050 ----- 1.183 -0.667 0.485 RESID 32 (P): ----- 0.226 ----- -0.145 -0.481 ----- RESID 33 (A): ----- 0.012 ----- -0.178 0.528 -0.556 RESID 34 (C): ----- 0.506 ----- ----- 13.876 0.121 RESID 35 (L): ----- -0.009 ----- -0.332 0.382 -0.511 RESID 36 (T): ----- 0.293 ----- -2.426 0.842 -0.275 RESID 37 (S): ----- 0.109 ----- ----- -0.147 -0.019 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.188 ppm Count: 38 Average Difference: -0.049 +/- 0.184 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.154 ppm Count: 30 Average Difference: 0.091 +/- 1.170 ppm DATA CS_STAT_INFO CB RMS: 5.030 ppm Count: 34 Average Difference: -2.012 +/- 4.680 ppm DATA CS_STAT_INFO HN RMS: 0.301 ppm Count: 34 Average Difference: 0.083 +/- 0.293 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.174 4.174 4.176 -0.002 RESID 2 (R): CA 59.523 59.523 59.191 0.332 RESID 2 (R): CB 30.068 30.068 30.169 -0.101 RESID 2 (R): H 8.868 8.868 8.545 0.323 RESID 3 (Y): HA 4.283 4.283 4.163 0.120 RESID 3 (Y): CA 61.888 61.888 62.040 -0.152 RESID 3 (Y): CB 38.367 38.367 38.144 0.223 RESID 3 (Y): H 8.358 8.358 8.498 -0.140 RESID 4 (Q): HA 3.752 3.752 4.062 -0.310 RESID 4 (Q): CA 58.954 58.954 59.861 -0.907 RESID 4 (Q): CB 28.291 28.291 28.109 0.182 RESID 4 (Q): H 8.314 8.314 8.693 -0.379 RESID 5 (D): HA 4.412 4.412 4.452 -0.040 RESID 5 (D): CA 57.034 57.034 57.261 -0.227 RESID 5 (D): CB 39.028 39.028 41.041 -2.013 RESID 5 (D): H 8.148 8.148 8.127 0.021 RESID 6 (C): HA 4.186 4.186 4.354 -0.168 RESID 6 (C): CA 60.303 60.303 61.987 -1.684 RESID 6 (C): CB 37.020 37.020 26.209 10.811 RESID 6 (C): H 8.207 8.207 8.178 0.029 RESID 7 (L): HA 3.703 3.703 3.866 -0.163 RESID 7 (L): CA 58.471 58.471 58.033 0.438 RESID 7 (L): CB 42.118 42.118 41.746 0.372 RESID 7 (L): H 8.427 8.427 8.083 0.344 RESID 8 (S): HA 4.207 4.207 4.008 0.199 RESID 8 (S): CA 61.942 61.942 61.932 0.010 RESID 8 (S): CB 62.941 62.941 62.873 0.068 RESID 8 (S): H 8.397 8.397 8.273 0.124 RESID 9 (E): HA 4.145 4.145 3.932 0.213 RESID 9 (E): CA 59.008 59.008 59.033 -0.026 RESID 9 (E): CB 27.929 27.929 29.060 -1.131 RESID 9 (E): H 8.121 8.121 8.176 -0.055 RESID 10 (C): HA 4.253 4.253 3.980 0.273 RESID 10 (C): CA 59.671 59.671 63.089 -3.418 RESID 10 (C): CB 38.421 38.421 26.046 12.375 RESID 10 (C): H 8.396 8.396 8.222 0.174 RESID 11 (N): HA 4.123 4.123 4.318 -0.195 RESID 11 (N): CA 57.101 57.101 56.724 0.378 RESID 11 (N): CB 38.725 38.725 38.514 0.211 RESID 11 (N): H 8.710 8.710 8.477 0.233 RESID 12 (S): HA 4.211 4.211 4.291 -0.080 RESID 12 (S): CA 61.961 61.961 60.728 1.233 RESID 12 (S): CB 62.948 62.948 63.203 -0.255 RESID 12 (S): H 8.029 8.029 8.009 0.020 RESID 13 (R): HA 4.182 4.182 4.372 -0.190 RESID 13 (R): CA 59.154 59.154 58.193 0.961 RESID 13 (R): CB 30.091 30.091 31.113 -1.022 RESID 13 (R): H 7.955 7.955 7.709 0.246 RESID 14 (C): HA 4.732 4.732 4.715 0.017 RESID 14 (C): CB 37.752 37.752 26.311 11.441 RESID 14 (C): H 7.926 7.926 8.467 -0.541 RESID 15 (T): HA 4.117 4.117 4.062 0.055 RESID 15 (T): CA 64.667 64.667 64.641 0.026 RESID 15 (T): CB 69.599 69.599 68.556 1.043 RESID 15 (T): H 7.641 7.641 8.115 -0.474 RESID 16 (Y): HA 4.428 4.428 4.380 0.048 RESID 16 (Y): CB 37.869 37.869 39.121 -1.252 RESID 16 (Y): H 7.370 7.370 7.666 -0.296 RESID 17 (I): HA 4.187 4.187 4.183 0.004 RESID 17 (I): CA 59.521 59.521 59.348 0.173 RESID 17 (I): CB 38.821 38.821 37.955 0.866 RESID 17 (I): H 7.385 7.385 7.531 -0.146 RESID 18 (P): HA 4.459 4.459 4.199 0.260 RESID 18 (P): CA 64.517 64.517 63.397 1.120 RESID 18 (P): CB 31.720 31.720 32.000 -0.280 RESID 19 (D): HA 4.824 4.824 4.584 0.240 RESID 19 (D): CB 41.791 41.791 41.194 0.597 RESID 19 (D): H 7.527 7.527 8.060 -0.533 RESID 20 (Y): HA 4.206 4.206 4.148 0.058 RESID 20 (Y): CA 61.913 61.913 62.037 -0.124 RESID 20 (Y): CB 38.618 38.618 38.301 0.317 RESID 20 (Y): H 8.858 8.858 8.960 -0.102 RESID 21 (A): HA 3.964 3.964 4.151 -0.187 RESID 21 (A): CA 55.366 55.366 54.991 0.375 RESID 21 (A): CB 18.060 18.060 18.165 -0.104 RESID 21 (A): H 8.669 8.669 8.257 0.412 RESID 22 (G): CA 46.921 46.921 46.777 0.144 RESID 22 (G): H 8.106 8.106 7.899 0.207 RESID 23 (M): HA 3.983 3.983 4.201 -0.218 RESID 23 (M): CA 60.246 60.246 58.388 1.858 RESID 23 (M): CB 31.953 31.953 32.689 -0.736 RESID 23 (M): H 8.406 8.406 8.166 0.240 RESID 24 (R): HA 3.795 3.795 4.037 -0.242 RESID 24 (R): CA 58.767 58.767 59.389 -0.623 RESID 24 (R): CB 29.097 29.097 30.211 -1.114 RESID 24 (R): H 8.411 8.411 8.185 0.226 RESID 25 (A): HA 4.133 4.133 4.113 0.020 RESID 25 (A): CA 54.891 54.891 55.002 -0.111 RESID 25 (A): CB 18.060 18.060 18.155 -0.095 RESID 25 (A): H 8.004 8.004 8.190 -0.186 RESID 26 (C): HA 4.138 4.138 4.138 -0.000 RESID 26 (C): CA 60.160 60.160 62.268 -2.108 RESID 26 (C): CB 35.207 35.207 26.462 8.745 RESID 26 (C): H 7.761 7.761 7.845 -0.084 RESID 27 (I): HA 3.725 3.725 3.912 -0.187 RESID 27 (I): CA 65.188 65.188 64.249 0.939 RESID 27 (I): CB 38.232 38.232 37.750 0.482 RESID 27 (I): H 8.363 8.363 8.425 -0.062 RESID 28 (G): CA 46.835 46.835 46.483 0.351 RESID 28 (G): H 8.037 8.037 8.012 0.025 RESID 29 (L): HA 4.380 4.380 4.671 -0.291 RESID 29 (L): CA 55.833 55.833 55.828 0.005 RESID 29 (L): CB 42.688 42.688 43.048 -0.360 RESID 29 (L): H 7.457 7.457 7.663 -0.206 RESID 30 (C): HA 4.497 4.497 4.162 0.335 RESID 30 (C): CB 38.468 38.468 25.745 12.723 RESID 30 (C): H 7.869 7.869 8.382 -0.513 RESID 31 (A): HA 4.259 4.259 4.141 0.118 RESID 31 (A): CA 57.288 57.288 55.803 1.485 RESID 31 (A): CB 15.569 15.569 16.163 -0.594 RESID 31 (A): H 8.506 8.506 7.913 0.593 RESID 32 (P): HA 4.374 4.374 4.128 0.246 RESID 32 (P): CA 66.018 66.018 66.184 -0.166 RESID 32 (P): CB 30.645 30.645 31.110 -0.465 RESID 33 (A): HA 4.241 4.241 4.225 0.016 RESID 33 (A): CA 54.851 54.851 55.000 -0.149 RESID 33 (A): CB 18.667 18.667 18.167 0.500 RESID 33 (A): H 7.427 7.427 8.007 -0.580 RESID 34 (C): HA 4.797 4.797 4.213 0.584 RESID 34 (C): CB 39.519 39.519 26.049 13.470 RESID 34 (C): H 8.137 8.137 7.865 0.272 RESID 35 (L): HA 4.299 4.299 4.204 0.095 RESID 35 (L): CA 57.660 57.660 58.113 -0.453 RESID 35 (L): CB 42.671 42.671 42.286 0.385 RESID 35 (L): H 7.968 7.968 8.661 -0.693 RESID 36 (T): HA 4.372 4.372 4.115 0.257 RESID 36 (T): CA 62.615 62.615 64.728 -2.113 RESID 36 (T): CB 69.567 69.567 68.902 0.665 RESID 36 (T): H 7.771 7.771 8.048 -0.277 RESID 37 (S): HA 4.535 4.535 4.448 0.087 RESID 37 (S): CB 64.134 64.134 63.911 0.223 RESID 37 (S): H 7.987 7.987 8.072 -0.085 N HA C CA CB H RESID 3 (Y): ----- 0.120 ----- -0.152 0.223 -0.140 RESID 4 (Q): ----- -0.310 ----- -0.907 0.182 -0.379 RESID 5 (D): ----- -0.040 ----- -0.227 -2.013 0.021 RESID 6 (C): ----- -0.168 ----- -1.684 10.811 0.029 RESID 7 (L): ----- -0.163 ----- 0.438 0.372 0.344 RESID 8 (S): ----- 0.199 ----- 0.010 0.068 0.124 RESID 9 (E): ----- 0.213 ----- -0.026 -1.131 -0.055 RESID 10 (C): ----- 0.273 ----- -3.418 12.375 0.174 RESID 11 (N): ----- -0.195 ----- 0.378 0.211 0.233 RESID 12 (S): ----- -0.080 ----- 1.233 -0.255 0.020 RESID 13 (R): ----- -0.190 ----- 0.961 -1.022 0.246 RESID 14 (C): ----- 0.017 ----- ----- 11.441 -0.541 RESID 15 (T): ----- 0.055 ----- 0.026 1.043 -0.474 RESID 16 (Y): ----- 0.048 ----- ----- -1.252 -0.296 RESID 17 (I): ----- 0.004 ----- 0.173 0.866 -0.146 RESID 18 (P): ----- 0.260 ----- 1.120 -0.280 ----- RESID 19 (D): ----- 0.240 ----- ----- 0.597 -0.533 RESID 20 (Y): ----- 0.058 ----- -0.124 0.317 -0.102 RESID 21 (A): ----- -0.187 ----- 0.375 -0.104 0.412 RESID 22 (G): ----- ----- ----- 0.144 ----- 0.207 RESID 23 (M): ----- -0.218 ----- 1.858 -0.736 0.240 RESID 24 (R): ----- -0.242 ----- -0.623 -1.114 0.226 RESID 25 (A): ----- 0.020 ----- -0.111 -0.095 -0.186 RESID 26 (C): ----- -0.000 ----- -2.108 8.745 -0.084 RESID 27 (I): ----- -0.187 ----- 0.939 0.482 -0.062 RESID 28 (G): ----- ----- ----- 0.351 ----- 0.025 RESID 29 (L): ----- -0.291 ----- 0.005 -0.360 -0.206 RESID 30 (C): ----- 0.335 ----- ----- 12.723 -0.513 RESID 31 (A): ----- 0.118 ----- 1.485 -0.594 0.593 RESID 32 (P): ----- 0.246 ----- -0.166 -0.465 ----- RESID 33 (A): ----- 0.016 ----- -0.149 0.500 -0.580 RESID 34 (C): ----- 0.584 ----- ----- 13.470 0.272 RESID 35 (L): ----- 0.095 ----- -0.453 0.385 -0.693 RESID 36 (T): ----- 0.257 ----- -2.113 0.665 -0.277 RESID 37 (S): ----- 0.087 ----- ----- 0.223 -0.085 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.199 ppm Count: 38 Average Difference: -0.040 +/- 0.198 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.095 ppm Count: 30 Average Difference: 0.081 +/- 1.111 ppm DATA CS_STAT_INFO CB RMS: 4.956 ppm Count: 34 Average Difference: -1.946 +/- 4.626 ppm DATA CS_STAT_INFO HN RMS: 0.320 ppm Count: 34 Average Difference: 0.055 +/- 0.320 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.174 4.174 4.076 0.098 RESID 2 (R): CA 59.523 59.523 59.283 0.240 RESID 2 (R): CB 30.068 30.068 30.130 -0.062 RESID 2 (R): H 8.868 8.868 8.603 0.265 RESID 3 (Y): HA 4.283 4.283 4.191 0.092 RESID 3 (Y): CA 61.888 61.888 61.185 0.703 RESID 3 (Y): CB 38.367 38.367 37.861 0.506 RESID 3 (Y): H 8.358 8.358 8.600 -0.242 RESID 4 (Q): HA 3.752 3.752 3.760 -0.008 RESID 4 (Q): CA 58.954 58.954 59.144 -0.190 RESID 4 (Q): CB 28.291 28.291 27.488 0.803 RESID 4 (Q): H 8.314 8.314 8.525 -0.211 RESID 5 (D): HA 4.412 4.412 4.394 0.018 RESID 5 (D): CA 57.034 57.034 57.390 -0.356 RESID 5 (D): CB 39.028 39.028 40.917 -1.889 RESID 5 (D): H 8.148 8.148 8.144 0.004 RESID 6 (C): HA 4.186 4.186 4.094 0.092 RESID 6 (C): CA 60.303 60.303 62.105 -1.802 RESID 6 (C): CB 37.020 37.020 26.046 10.974 RESID 6 (C): H 8.207 8.207 8.027 0.180 RESID 7 (L): HA 3.703 3.703 3.846 -0.143 RESID 7 (L): CA 58.471 58.471 58.591 -0.120 RESID 7 (L): CB 42.118 42.118 40.424 1.694 RESID 7 (L): H 8.427 8.427 8.322 0.105 RESID 8 (S): HA 4.207 4.207 3.998 0.209 RESID 8 (S): CA 61.942 61.942 61.847 0.095 RESID 8 (S): CB 62.941 62.941 62.846 0.096 RESID 8 (S): H 8.397 8.397 8.173 0.224 RESID 9 (E): HA 4.145 4.145 3.908 0.237 RESID 9 (E): CA 59.008 59.008 59.704 -0.696 RESID 9 (E): CB 27.929 27.929 29.671 -1.742 RESID 9 (E): H 8.121 8.121 7.971 0.150 RESID 10 (C): HA 4.253 4.253 3.977 0.276 RESID 10 (C): CA 59.671 59.671 62.970 -3.299 RESID 10 (C): CB 38.421 38.421 25.998 12.423 RESID 10 (C): H 8.396 8.396 8.431 -0.035 RESID 11 (N): HA 4.123 4.123 4.346 -0.223 RESID 11 (N): CA 57.101 57.101 57.042 0.059 RESID 11 (N): CB 38.725 38.725 38.569 0.156 RESID 11 (N): H 8.710 8.710 8.509 0.201 RESID 12 (S): HA 4.211 4.211 4.222 -0.011 RESID 12 (S): CA 61.961 61.961 60.870 1.091 RESID 12 (S): CB 62.948 62.948 63.214 -0.266 RESID 12 (S): H 8.029 8.029 8.154 -0.125 RESID 13 (R): HA 4.182 4.182 4.343 -0.161 RESID 13 (R): CA 59.154 59.154 58.527 0.627 RESID 13 (R): CB 30.091 30.091 30.867 -0.776 RESID 13 (R): H 7.955 7.955 7.662 0.293 RESID 14 (C): HA 4.732 4.732 4.810 -0.078 RESID 14 (C): CB 37.752 37.752 26.040 11.712 RESID 14 (C): H 7.926 7.926 8.530 -0.604 RESID 15 (T): HA 4.117 4.117 4.122 -0.005 RESID 15 (T): CA 64.667 64.667 64.371 0.296 RESID 15 (T): CB 69.599 69.599 68.396 1.203 RESID 15 (T): H 7.641 7.641 8.085 -0.444 RESID 16 (Y): HA 4.428 4.428 4.395 0.033 RESID 16 (Y): CB 37.869 37.869 38.773 -0.904 RESID 16 (Y): H 7.370 7.370 7.653 -0.283 RESID 17 (I): HA 4.187 4.187 4.078 0.109 RESID 17 (I): CA 59.521 59.521 59.690 -0.169 RESID 17 (I): CB 38.821 38.821 37.986 0.835 RESID 17 (I): H 7.385 7.385 7.559 -0.174 RESID 18 (P): HA 4.459 4.459 4.337 0.122 RESID 18 (P): CA 64.517 64.517 63.588 0.929 RESID 18 (P): CB 31.720 31.720 31.981 -0.261 RESID 19 (D): HA 4.824 4.824 4.517 0.307 RESID 19 (D): CB 41.791 41.791 40.519 1.272 RESID 19 (D): H 7.527 7.527 8.264 -0.737 RESID 20 (Y): HA 4.206 4.206 4.058 0.148 RESID 20 (Y): CA 61.913 61.913 60.510 1.403 RESID 20 (Y): CB 38.618 38.618 36.747 1.871 RESID 20 (Y): H 8.858 8.858 8.303 0.555 RESID 21 (A): HA 3.964 3.964 4.154 -0.190 RESID 21 (A): CA 55.366 55.366 55.477 -0.111 RESID 21 (A): CB 18.060 18.060 17.235 0.825 RESID 21 (A): H 8.669 8.669 7.881 0.788 RESID 22 (G): CA 46.921 46.921 47.033 -0.112 RESID 22 (G): H 8.106 8.106 8.333 -0.227 RESID 23 (M): HA 3.983 3.983 4.206 -0.223 RESID 23 (M): CA 60.246 60.246 58.143 2.103 RESID 23 (M): CB 31.953 31.953 32.535 -0.582 RESID 23 (M): H 8.406 8.406 8.377 0.029 RESID 24 (R): HA 3.795 3.795 4.047 -0.252 RESID 24 (R): CA 58.767 58.767 59.622 -0.855 RESID 24 (R): CB 29.097 29.097 30.185 -1.088 RESID 24 (R): H 8.411 8.411 8.364 0.047 RESID 25 (A): HA 4.133 4.133 4.131 0.002 RESID 25 (A): CA 54.891 54.891 55.012 -0.121 RESID 25 (A): CB 18.060 18.060 18.202 -0.142 RESID 25 (A): H 8.004 8.004 8.210 -0.206 RESID 26 (C): HA 4.138 4.138 4.166 -0.028 RESID 26 (C): CA 60.160 60.160 62.347 -2.187 RESID 26 (C): CB 35.207 35.207 26.426 8.781 RESID 26 (C): H 7.761 7.761 8.021 -0.260 RESID 27 (I): HA 3.725 3.725 4.077 -0.352 RESID 27 (I): CA 65.188 65.188 63.919 1.269 RESID 27 (I): CB 38.232 38.232 37.890 0.342 RESID 27 (I): H 8.363 8.363 8.257 0.106 RESID 28 (G): CA 46.835 46.835 46.331 0.504 RESID 28 (G): H 8.037 8.037 7.958 0.079 RESID 29 (L): HA 4.380 4.380 4.724 -0.344 RESID 29 (L): CA 55.833 55.833 56.069 -0.236 RESID 29 (L): CB 42.688 42.688 43.010 -0.322 RESID 29 (L): H 7.457 7.457 7.663 -0.206 RESID 30 (C): HA 4.497 4.497 4.203 0.294 RESID 30 (C): CB 38.468 38.468 25.822 12.646 RESID 30 (C): H 7.869 7.869 8.409 -0.540 RESID 31 (A): HA 4.259 4.259 4.171 0.088 RESID 31 (A): CA 57.288 57.288 56.139 1.149 RESID 31 (A): CB 15.569 15.569 16.232 -0.663 RESID 31 (A): H 8.506 8.506 7.999 0.507 RESID 32 (P): HA 4.374 4.374 4.126 0.248 RESID 32 (P): CA 66.018 66.018 66.066 -0.048 RESID 32 (P): CB 30.645 30.645 31.153 -0.508 RESID 33 (A): HA 4.241 4.241 4.057 0.184 RESID 33 (A): CA 54.851 54.851 55.261 -0.409 RESID 33 (A): CB 18.667 18.667 18.149 0.517 RESID 33 (A): H 7.427 7.427 7.898 -0.471 RESID 34 (C): HA 4.797 4.797 4.255 0.542 RESID 34 (C): CB 39.519 39.519 25.823 13.696 RESID 34 (C): H 8.137 8.137 7.989 0.148 RESID 35 (L): HA 4.299 4.299 4.341 -0.042 RESID 35 (L): CA 57.660 57.660 57.764 -0.104 RESID 35 (L): CB 42.671 42.671 42.219 0.452 RESID 35 (L): H 7.968 7.968 8.450 -0.482 RESID 36 (T): HA 4.372 4.372 4.068 0.304 RESID 36 (T): CA 62.615 62.615 65.129 -2.514 RESID 36 (T): CB 69.567 69.567 69.107 0.460 RESID 36 (T): H 7.771 7.771 7.867 -0.096 RESID 37 (S): HA 4.535 4.535 4.433 0.102 RESID 37 (S): CB 64.134 64.134 63.885 0.249 RESID 37 (S): H 7.987 7.987 7.950 0.037 N HA C CA CB H RESID 3 (Y): ----- 0.092 ----- 0.703 0.506 -0.242 RESID 4 (Q): ----- -0.008 ----- -0.190 0.803 -0.211 RESID 5 (D): ----- 0.018 ----- -0.356 -1.889 0.004 RESID 6 (C): ----- 0.092 ----- -1.802 10.974 0.180 RESID 7 (L): ----- -0.143 ----- -0.120 1.694 0.105 RESID 8 (S): ----- 0.209 ----- 0.095 0.096 0.224 RESID 9 (E): ----- 0.237 ----- -0.696 -1.742 0.150 RESID 10 (C): ----- 0.276 ----- -3.299 12.423 -0.035 RESID 11 (N): ----- -0.223 ----- 0.059 0.156 0.201 RESID 12 (S): ----- -0.011 ----- 1.091 -0.266 -0.125 RESID 13 (R): ----- -0.161 ----- 0.627 -0.776 0.293 RESID 14 (C): ----- -0.078 ----- ----- 11.712 -0.604 RESID 15 (T): ----- -0.005 ----- 0.296 1.203 -0.444 RESID 16 (Y): ----- 0.033 ----- ----- -0.904 -0.283 RESID 17 (I): ----- 0.109 ----- -0.169 0.835 -0.174 RESID 18 (P): ----- 0.122 ----- 0.929 -0.261 ----- RESID 19 (D): ----- 0.307 ----- ----- 1.272 -0.737 RESID 20 (Y): ----- 0.148 ----- 1.403 1.871 0.555 RESID 21 (A): ----- -0.190 ----- -0.111 0.825 0.788 RESID 22 (G): ----- ----- ----- -0.112 ----- -0.227 RESID 23 (M): ----- -0.223 ----- 2.103 -0.582 0.029 RESID 24 (R): ----- -0.252 ----- -0.855 -1.088 0.047 RESID 25 (A): ----- 0.002 ----- -0.121 -0.142 -0.206 RESID 26 (C): ----- -0.028 ----- -2.187 8.781 -0.260 RESID 27 (I): ----- -0.352 ----- 1.269 0.342 0.106 RESID 28 (G): ----- ----- ----- 0.504 ----- 0.079 RESID 29 (L): ----- -0.344 ----- -0.236 -0.322 -0.206 RESID 30 (C): ----- 0.294 ----- ----- 12.646 -0.540 RESID 31 (A): ----- 0.088 ----- 1.149 -0.663 0.507 RESID 32 (P): ----- 0.248 ----- -0.048 -0.508 ----- RESID 33 (A): ----- 0.184 ----- -0.409 0.517 -0.471 RESID 34 (C): ----- 0.542 ----- ----- 13.696 0.148 RESID 35 (L): ----- -0.042 ----- -0.104 0.452 -0.482 RESID 36 (T): ----- 0.304 ----- -2.514 0.460 -0.096 RESID 37 (S): ----- 0.102 ----- ----- 0.249 0.037 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.201 ppm Count: 38 Average Difference: -0.050 +/- 0.197 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.149 ppm Count: 30 Average Difference: 0.095 +/- 1.165 ppm DATA CS_STAT_INFO CB RMS: 5.028 ppm Count: 34 Average Difference: -2.127 +/- 4.625 ppm DATA CS_STAT_INFO HN RMS: 0.336 ppm Count: 34 Average Difference: 0.048 +/- 0.338 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.174 4.174 4.026 0.148 RESID 2 (R): CA 59.523 59.523 59.808 -0.285 RESID 2 (R): CB 30.068 30.068 30.252 -0.184 RESID 2 (R): H 8.868 8.868 8.735 0.133 RESID 3 (Y): HA 4.283 4.283 4.093 0.190 RESID 3 (Y): CA 61.888 61.888 60.940 0.948 RESID 3 (Y): CB 38.367 38.367 38.779 -0.412 RESID 3 (Y): H 8.358 8.358 8.557 -0.199 RESID 4 (Q): HA 3.752 3.752 3.696 0.056 RESID 4 (Q): CA 58.954 58.954 58.791 0.163 RESID 4 (Q): CB 28.291 28.291 28.452 -0.161 RESID 4 (Q): H 8.314 8.314 7.971 0.343 RESID 5 (D): HA 4.412 4.412 4.373 0.039 RESID 5 (D): CA 57.034 57.034 57.587 -0.553 RESID 5 (D): CB 39.028 39.028 41.005 -1.977 RESID 5 (D): H 8.148 8.148 8.252 -0.104 RESID 6 (C): HA 4.186 4.186 4.373 -0.187 RESID 6 (C): CA 60.303 60.303 62.012 -1.709 RESID 6 (C): CB 37.020 37.020 26.249 10.771 RESID 6 (C): H 8.207 8.207 8.069 0.138 RESID 7 (L): HA 3.703 3.703 3.804 -0.101 RESID 7 (L): CA 58.471 58.471 58.596 -0.125 RESID 7 (L): CB 42.118 42.118 41.775 0.343 RESID 7 (L): H 8.427 8.427 8.314 0.113 RESID 8 (S): HA 4.207 4.207 3.953 0.254 RESID 8 (S): CA 61.942 61.942 62.347 -0.405 RESID 8 (S): CB 62.941 62.941 63.049 -0.108 RESID 8 (S): H 8.397 8.397 8.303 0.094 RESID 9 (E): HA 4.145 4.145 3.926 0.219 RESID 9 (E): CA 59.008 59.008 59.026 -0.019 RESID 9 (E): CB 27.929 27.929 29.130 -1.201 RESID 9 (E): H 8.121 8.121 8.130 -0.009 RESID 10 (C): HA 4.253 4.253 4.017 0.236 RESID 10 (C): CA 59.671 59.671 62.684 -3.013 RESID 10 (C): CB 38.421 38.421 26.161 12.260 RESID 10 (C): H 8.396 8.396 8.275 0.121 RESID 11 (N): HA 4.123 4.123 4.354 -0.231 RESID 11 (N): CA 57.101 57.101 56.974 0.127 RESID 11 (N): CB 38.725 38.725 38.464 0.261 RESID 11 (N): H 8.710 8.710 8.583 0.127 RESID 12 (S): HA 4.211 4.211 4.239 -0.028 RESID 12 (S): CA 61.961 61.961 62.044 -0.083 RESID 12 (S): CB 62.948 62.948 63.216 -0.268 RESID 12 (S): H 8.029 8.029 8.380 -0.351 RESID 13 (R): HA 4.182 4.182 4.049 0.133 RESID 13 (R): CA 59.154 59.154 58.738 0.416 RESID 13 (R): CB 30.091 30.091 29.599 0.492 RESID 13 (R): H 7.955 7.955 8.368 -0.413 RESID 14 (C): HA 4.732 4.732 4.841 -0.109 RESID 14 (C): CB 37.752 37.752 26.695 11.057 RESID 14 (C): H 7.926 7.926 8.215 -0.289 RESID 15 (T): HA 4.117 4.117 4.136 -0.019 RESID 15 (T): CA 64.667 64.667 64.101 0.566 RESID 15 (T): CB 69.599 69.599 68.605 0.994 RESID 15 (T): H 7.641 7.641 8.093 -0.452 RESID 16 (Y): HA 4.428 4.428 4.433 -0.005 RESID 16 (Y): CB 37.869 37.869 37.724 0.145 RESID 16 (Y): H 7.370 7.370 7.666 -0.296 RESID 17 (I): HA 4.187 4.187 3.568 0.619 RESID 17 (I): CA 59.521 59.521 59.335 0.186 RESID 17 (I): CB 38.821 38.821 37.382 1.439 RESID 17 (I): H 7.385 7.385 7.367 0.018 RESID 18 (P): HA 4.459 4.459 4.203 0.256 RESID 18 (P): CA 64.517 64.517 62.906 1.611 RESID 18 (P): CB 31.720 31.720 31.630 0.090 RESID 19 (D): HA 4.824 4.824 4.688 0.136 RESID 19 (D): CB 41.791 41.791 43.715 -1.924 RESID 19 (D): H 7.527 7.527 7.409 0.118 RESID 20 (Y): HA 4.206 4.206 4.137 0.069 RESID 20 (Y): CA 61.913 61.913 61.699 0.214 RESID 20 (Y): CB 38.618 38.618 38.377 0.241 RESID 20 (Y): H 8.858 8.858 8.954 -0.096 RESID 21 (A): HA 3.964 3.964 3.994 -0.030 RESID 21 (A): CA 55.366 55.366 55.374 -0.008 RESID 21 (A): CB 18.060 18.060 17.876 0.184 RESID 21 (A): H 8.669 8.669 8.068 0.601 RESID 22 (G): CA 46.921 46.921 46.821 0.100 RESID 22 (G): H 8.106 8.106 7.902 0.204 RESID 23 (M): HA 3.983 3.983 4.192 -0.209 RESID 23 (M): CA 60.246 60.246 58.454 1.792 RESID 23 (M): CB 31.953 31.953 32.591 -0.638 RESID 23 (M): H 8.406 8.406 7.986 0.420 RESID 24 (R): HA 3.795 3.795 3.955 -0.160 RESID 24 (R): CA 58.767 58.767 59.589 -0.822 RESID 24 (R): CB 29.097 29.097 30.272 -1.175 RESID 24 (R): H 8.411 8.411 8.575 -0.164 RESID 25 (A): HA 4.133 4.133 4.169 -0.036 RESID 25 (A): CA 54.891 54.891 54.985 -0.094 RESID 25 (A): CB 18.060 18.060 18.157 -0.097 RESID 25 (A): H 8.004 8.004 8.202 -0.198 RESID 26 (C): HA 4.138 4.138 4.185 -0.047 RESID 26 (C): CA 60.160 60.160 62.297 -2.137 RESID 26 (C): CB 35.207 35.207 26.648 8.559 RESID 26 (C): H 7.761 7.761 7.995 -0.234 RESID 27 (I): HA 3.725 3.725 3.937 -0.212 RESID 27 (I): CA 65.188 65.188 64.785 0.403 RESID 27 (I): CB 38.232 38.232 37.614 0.618 RESID 27 (I): H 8.363 8.363 8.616 -0.253 RESID 28 (G): CA 46.835 46.835 47.013 -0.178 RESID 28 (G): H 8.037 8.037 8.058 -0.021 RESID 29 (L): HA 4.380 4.380 4.609 -0.229 RESID 29 (L): CA 55.833 55.833 55.586 0.247 RESID 29 (L): CB 42.688 42.688 42.670 0.018 RESID 29 (L): H 7.457 7.457 7.817 -0.360 RESID 30 (C): HA 4.497 4.497 4.045 0.452 RESID 30 (C): CB 38.468 38.468 25.651 12.818 RESID 30 (C): H 7.869 7.869 8.247 -0.378 RESID 31 (A): HA 4.259 4.259 4.126 0.133 RESID 31 (A): CA 57.288 57.288 56.919 0.369 RESID 31 (A): CB 15.569 15.569 16.105 -0.536 RESID 31 (A): H 8.506 8.506 7.901 0.605 RESID 32 (P): HA 4.374 4.374 4.154 0.220 RESID 32 (P): CA 66.018 66.018 66.207 -0.189 RESID 32 (P): CB 30.645 30.645 31.102 -0.457 RESID 33 (A): HA 4.241 4.241 4.202 0.039 RESID 33 (A): CA 54.851 54.851 55.110 -0.259 RESID 33 (A): CB 18.667 18.667 18.113 0.554 RESID 33 (A): H 7.427 7.427 8.103 -0.676 RESID 34 (C): HA 4.797 4.797 4.267 0.530 RESID 34 (C): CB 39.519 39.519 25.869 13.650 RESID 34 (C): H 8.137 8.137 8.161 -0.024 RESID 35 (L): HA 4.299 4.299 4.069 0.230 RESID 35 (L): CA 57.660 57.660 57.774 -0.114 RESID 35 (L): CB 42.671 42.671 41.898 0.773 RESID 35 (L): H 7.968 7.968 8.911 -0.943 RESID 36 (T): HA 4.372 4.372 4.105 0.267 RESID 36 (T): CA 62.615 62.615 64.900 -2.285 RESID 36 (T): CB 69.567 69.567 68.748 0.819 RESID 36 (T): H 7.771 7.771 8.089 -0.318 RESID 37 (S): HA 4.535 4.535 4.362 0.173 RESID 37 (S): CB 64.134 64.134 63.852 0.282 RESID 37 (S): H 7.987 7.987 7.975 0.012 N HA C CA CB H RESID 3 (Y): ----- 0.190 ----- 0.948 -0.412 -0.199 RESID 4 (Q): ----- 0.056 ----- 0.163 -0.161 0.343 RESID 5 (D): ----- 0.039 ----- -0.553 -1.977 -0.104 RESID 6 (C): ----- -0.187 ----- -1.709 10.771 0.138 RESID 7 (L): ----- -0.101 ----- -0.125 0.343 0.113 RESID 8 (S): ----- 0.254 ----- -0.405 -0.108 0.094 RESID 9 (E): ----- 0.219 ----- -0.019 -1.201 -0.009 RESID 10 (C): ----- 0.236 ----- -3.013 12.260 0.121 RESID 11 (N): ----- -0.231 ----- 0.127 0.261 0.127 RESID 12 (S): ----- -0.028 ----- -0.083 -0.268 -0.351 RESID 13 (R): ----- 0.133 ----- 0.416 0.492 -0.413 RESID 14 (C): ----- -0.109 ----- ----- 11.057 -0.289 RESID 15 (T): ----- -0.019 ----- 0.566 0.994 -0.452 RESID 16 (Y): ----- -0.005 ----- ----- 0.145 -0.296 RESID 17 (I): ----- 0.619 ----- 0.186 1.439 0.018 RESID 18 (P): ----- 0.256 ----- 1.611 0.090 ----- RESID 19 (D): ----- 0.136 ----- ----- -1.924 0.118 RESID 20 (Y): ----- 0.069 ----- 0.214 0.241 -0.096 RESID 21 (A): ----- -0.030 ----- -0.008 0.184 0.601 RESID 22 (G): ----- ----- ----- 0.100 ----- 0.204 RESID 23 (M): ----- -0.209 ----- 1.792 -0.638 0.420 RESID 24 (R): ----- -0.160 ----- -0.822 -1.175 -0.164 RESID 25 (A): ----- -0.036 ----- -0.094 -0.097 -0.198 RESID 26 (C): ----- -0.047 ----- -2.137 8.559 -0.234 RESID 27 (I): ----- -0.212 ----- 0.403 0.618 -0.253 RESID 28 (G): ----- ----- ----- -0.178 ----- -0.021 RESID 29 (L): ----- -0.229 ----- 0.247 0.018 -0.360 RESID 30 (C): ----- 0.452 ----- ----- 12.818 -0.378 RESID 31 (A): ----- 0.133 ----- 0.369 -0.536 0.605 RESID 32 (P): ----- 0.220 ----- -0.189 -0.457 ----- RESID 33 (A): ----- 0.039 ----- -0.259 0.554 -0.676 RESID 34 (C): ----- 0.530 ----- ----- 13.650 -0.024 RESID 35 (L): ----- 0.230 ----- -0.114 0.773 -0.943 RESID 36 (T): ----- 0.267 ----- -2.285 0.819 -0.318 RESID 37 (S): ----- 0.173 ----- ----- 0.282 0.012 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.225 ppm Count: 38 Average Difference: -0.097 +/- 0.206 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.015 ppm Count: 30 Average Difference: 0.171 +/- 1.017 ppm DATA CS_STAT_INFO CB RMS: 4.940 ppm Count: 34 Average Difference: -1.977 +/- 4.595 ppm DATA CS_STAT_INFO HN RMS: 0.334 ppm Count: 34 Average Difference: 0.080 +/- 0.329 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.174 4.174 4.200 -0.026 RESID 2 (R): CA 59.523 59.523 58.669 0.854 RESID 2 (R): CB 30.068 30.068 30.051 0.017 RESID 2 (R): H 8.868 8.868 8.481 0.387 RESID 3 (Y): HA 4.283 4.283 4.267 0.016 RESID 3 (Y): CA 61.888 61.888 61.289 0.599 RESID 3 (Y): CB 38.367 38.367 38.087 0.280 RESID 3 (Y): H 8.358 8.358 8.492 -0.134 RESID 4 (Q): HA 3.752 3.752 4.105 -0.353 RESID 4 (Q): CA 58.954 58.954 59.254 -0.300 RESID 4 (Q): CB 28.291 28.291 27.742 0.549 RESID 4 (Q): H 8.314 8.314 8.585 -0.271 RESID 5 (D): HA 4.412 4.412 4.479 -0.067 RESID 5 (D): CA 57.034 57.034 57.340 -0.306 RESID 5 (D): CB 39.028 39.028 40.902 -1.874 RESID 5 (D): H 8.148 8.148 8.314 -0.166 RESID 6 (C): HA 4.186 4.186 4.118 0.068 RESID 6 (C): CA 60.303 60.303 62.632 -2.329 RESID 6 (C): CB 37.020 37.020 26.300 10.720 RESID 6 (C): H 8.207 8.207 7.890 0.317 RESID 7 (L): HA 3.703 3.703 3.995 -0.292 RESID 7 (L): CA 58.471 58.471 58.359 0.112 RESID 7 (L): CB 42.118 42.118 40.820 1.298 RESID 7 (L): H 8.427 8.427 8.360 0.067 RESID 8 (S): HA 4.207 4.207 4.010 0.197 RESID 8 (S): CA 61.942 61.942 62.064 -0.122 RESID 8 (S): CB 62.941 62.941 62.966 -0.025 RESID 8 (S): H 8.397 8.397 8.521 -0.124 RESID 9 (E): HA 4.145 4.145 3.944 0.201 RESID 9 (E): CA 59.008 59.008 59.903 -0.895 RESID 9 (E): CB 27.929 27.929 29.699 -1.770 RESID 9 (E): H 8.121 8.121 8.051 0.070 RESID 10 (C): HA 4.253 4.253 4.055 0.198 RESID 10 (C): CA 59.671 59.671 62.760 -3.089 RESID 10 (C): CB 38.421 38.421 25.807 12.614 RESID 10 (C): H 8.396 8.396 8.131 0.265 RESID 11 (N): HA 4.123 4.123 4.416 -0.293 RESID 11 (N): CA 57.101 57.101 56.820 0.281 RESID 11 (N): CB 38.725 38.725 38.721 0.004 RESID 11 (N): H 8.710 8.710 8.477 0.233 RESID 12 (S): HA 4.211 4.211 4.295 -0.084 RESID 12 (S): CA 61.961 61.961 60.867 1.094 RESID 12 (S): CB 62.948 62.948 63.200 -0.252 RESID 12 (S): H 8.029 8.029 8.031 -0.002 RESID 13 (R): HA 4.182 4.182 4.351 -0.169 RESID 13 (R): CA 59.154 59.154 58.371 0.783 RESID 13 (R): CB 30.091 30.091 31.100 -1.009 RESID 13 (R): H 7.955 7.955 7.881 0.074 RESID 14 (C): HA 4.732 4.732 4.720 0.012 RESID 14 (C): CB 37.752 37.752 26.336 11.416 RESID 14 (C): H 7.926 7.926 8.306 -0.380 RESID 15 (T): HA 4.117 4.117 4.076 0.041 RESID 15 (T): CA 64.667 64.667 64.537 0.130 RESID 15 (T): CB 69.599 69.599 68.558 1.041 RESID 15 (T): H 7.641 7.641 8.007 -0.366 RESID 16 (Y): HA 4.428 4.428 4.415 0.013 RESID 16 (Y): CB 37.869 37.869 39.099 -1.230 RESID 16 (Y): H 7.370 7.370 7.629 -0.259 RESID 17 (I): HA 4.187 4.187 4.138 0.049 RESID 17 (I): CA 59.521 59.521 58.547 0.974 RESID 17 (I): CB 38.821 38.821 36.986 1.835 RESID 17 (I): H 7.385 7.385 7.528 -0.143 RESID 18 (P): HA 4.459 4.459 4.305 0.154 RESID 18 (P): CA 64.517 64.517 62.971 1.546 RESID 18 (P): CB 31.720 31.720 31.723 -0.003 RESID 19 (D): HA 4.824 4.824 4.794 0.030 RESID 19 (D): CB 41.791 41.791 43.465 -1.674 RESID 19 (D): H 7.527 7.527 7.465 0.062 RESID 20 (Y): HA 4.206 4.206 4.103 0.103 RESID 20 (Y): CA 61.913 61.913 62.135 -0.222 RESID 20 (Y): CB 38.618 38.618 38.905 -0.287 RESID 20 (Y): H 8.858 8.858 9.107 -0.249 RESID 21 (A): HA 3.964 3.964 4.061 -0.097 RESID 21 (A): CA 55.366 55.366 55.759 -0.393 RESID 21 (A): CB 18.060 18.060 17.554 0.506 RESID 21 (A): H 8.669 8.669 8.118 0.551 RESID 22 (G): CA 46.921 46.921 46.996 -0.075 RESID 22 (G): H 8.106 8.106 8.499 -0.393 RESID 23 (M): HA 3.983 3.983 4.089 -0.106 RESID 23 (M): CA 60.246 60.246 58.369 1.877 RESID 23 (M): CB 31.953 31.953 32.511 -0.558 RESID 23 (M): H 8.406 8.406 8.107 0.299 RESID 24 (R): HA 3.795 3.795 3.854 -0.059 RESID 24 (R): CA 58.767 58.767 59.556 -0.789 RESID 24 (R): CB 29.097 29.097 30.209 -1.112 RESID 24 (R): H 8.411 8.411 8.431 -0.020 RESID 25 (A): HA 4.133 4.133 4.116 0.017 RESID 25 (A): CA 54.891 54.891 54.990 -0.099 RESID 25 (A): CB 18.060 18.060 18.129 -0.069 RESID 25 (A): H 8.004 8.004 8.269 -0.265 RESID 26 (C): HA 4.138 4.138 4.133 0.005 RESID 26 (C): CA 60.160 60.160 62.303 -2.143 RESID 26 (C): CB 35.207 35.207 26.525 8.682 RESID 26 (C): H 7.761 7.761 7.889 -0.128 RESID 27 (I): HA 3.725 3.725 3.737 -0.012 RESID 27 (I): CA 65.188 65.188 64.841 0.347 RESID 27 (I): CB 38.232 38.232 37.552 0.680 RESID 27 (I): H 8.363 8.363 8.625 -0.262 RESID 28 (G): CA 46.835 46.835 46.789 0.046 RESID 28 (G): H 8.037 8.037 8.168 -0.131 RESID 29 (L): HA 4.380 4.380 4.665 -0.285 RESID 29 (L): CA 55.833 55.833 55.662 0.171 RESID 29 (L): CB 42.688 42.688 42.356 0.332 RESID 29 (L): H 7.457 7.457 7.680 -0.223 RESID 30 (C): HA 4.497 4.497 3.981 0.516 RESID 30 (C): CB 38.468 38.468 25.520 12.948 RESID 30 (C): H 7.869 7.869 8.332 -0.463 RESID 31 (A): HA 4.259 4.259 3.977 0.282 RESID 31 (A): CA 57.288 57.288 56.993 0.295 RESID 31 (A): CB 15.569 15.569 16.089 -0.520 RESID 31 (A): H 8.506 8.506 7.941 0.565 RESID 32 (P): HA 4.374 4.374 4.052 0.322 RESID 32 (P): CA 66.018 66.018 66.103 -0.085 RESID 32 (P): CB 30.645 30.645 31.129 -0.484 RESID 33 (A): HA 4.241 4.241 4.187 0.054 RESID 33 (A): CA 54.851 54.851 54.943 -0.092 RESID 33 (A): CB 18.667 18.667 18.099 0.569 RESID 33 (A): H 7.427 7.427 8.037 -0.610 RESID 34 (C): HA 4.797 4.797 4.072 0.725 RESID 34 (C): CB 39.519 39.519 26.003 13.516 RESID 34 (C): H 8.137 8.137 8.100 0.037 RESID 35 (L): HA 4.299 4.299 4.018 0.281 RESID 35 (L): CA 57.660 57.660 57.700 -0.040 RESID 35 (L): CB 42.671 42.671 40.763 1.908 RESID 35 (L): H 7.968 7.968 8.797 -0.829 RESID 36 (T): HA 4.372 4.372 4.109 0.263 RESID 36 (T): CA 62.615 62.615 64.683 -2.068 RESID 36 (T): CB 69.567 69.567 69.081 0.486 RESID 36 (T): H 7.771 7.771 7.959 -0.188 RESID 37 (S): HA 4.535 4.535 4.402 0.133 RESID 37 (S): CB 64.134 64.134 64.048 0.086 RESID 37 (S): H 7.987 7.987 7.765 0.222 N HA C CA CB H RESID 3 (Y): ----- 0.016 ----- 0.599 0.280 -0.134 RESID 4 (Q): ----- -0.353 ----- -0.300 0.549 -0.271 RESID 5 (D): ----- -0.067 ----- -0.306 -1.874 -0.166 RESID 6 (C): ----- 0.068 ----- -2.329 10.720 0.317 RESID 7 (L): ----- -0.292 ----- 0.112 1.298 0.067 RESID 8 (S): ----- 0.197 ----- -0.122 -0.025 -0.124 RESID 9 (E): ----- 0.201 ----- -0.895 -1.770 0.070 RESID 10 (C): ----- 0.198 ----- -3.089 12.614 0.265 RESID 11 (N): ----- -0.293 ----- 0.281 0.004 0.233 RESID 12 (S): ----- -0.084 ----- 1.094 -0.252 -0.002 RESID 13 (R): ----- -0.169 ----- 0.783 -1.009 0.074 RESID 14 (C): ----- 0.012 ----- ----- 11.416 -0.380 RESID 15 (T): ----- 0.041 ----- 0.130 1.041 -0.366 RESID 16 (Y): ----- 0.013 ----- ----- -1.230 -0.259 RESID 17 (I): ----- 0.049 ----- 0.974 1.835 -0.143 RESID 18 (P): ----- 0.154 ----- 1.546 -0.003 ----- RESID 19 (D): ----- 0.030 ----- ----- -1.674 0.062 RESID 20 (Y): ----- 0.103 ----- -0.222 -0.287 -0.249 RESID 21 (A): ----- -0.097 ----- -0.393 0.506 0.551 RESID 22 (G): ----- ----- ----- -0.075 ----- -0.393 RESID 23 (M): ----- -0.106 ----- 1.877 -0.558 0.299 RESID 24 (R): ----- -0.059 ----- -0.789 -1.112 -0.020 RESID 25 (A): ----- 0.017 ----- -0.099 -0.069 -0.265 RESID 26 (C): ----- 0.005 ----- -2.143 8.682 -0.128 RESID 27 (I): ----- -0.012 ----- 0.347 0.680 -0.262 RESID 28 (G): ----- ----- ----- 0.046 ----- -0.131 RESID 29 (L): ----- -0.285 ----- 0.171 0.332 -0.223 RESID 30 (C): ----- 0.516 ----- ----- 12.948 -0.463 RESID 31 (A): ----- 0.282 ----- 0.295 -0.520 0.565 RESID 32 (P): ----- 0.322 ----- -0.085 -0.484 ----- RESID 33 (A): ----- 0.054 ----- -0.092 0.569 -0.610 RESID 34 (C): ----- 0.725 ----- ----- 13.516 0.037 RESID 35 (L): ----- 0.281 ----- -0.040 1.908 -0.829 RESID 36 (T): ----- 0.263 ----- -2.068 0.486 -0.188 RESID 37 (S): ----- 0.133 ----- ----- 0.086 0.222 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.221 ppm Count: 38 Average Difference: -0.064 +/- 0.214 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.092 ppm Count: 30 Average Difference: 0.131 +/- 1.103 ppm DATA CS_STAT_INFO CB RMS: 5.017 ppm Count: 34 Average Difference: -2.018 +/- 4.662 ppm DATA CS_STAT_INFO HN RMS: 0.316 ppm Count: 34 Average Difference: 0.072 +/- 0.313 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.174 4.174 4.213 -0.039 RESID 2 (R): CA 59.523 59.523 58.341 1.182 RESID 2 (R): CB 30.068 30.068 29.776 0.292 RESID 2 (R): H 8.868 8.868 8.616 0.252 RESID 3 (Y): HA 4.283 4.283 4.226 0.057 RESID 3 (Y): CA 61.888 61.888 61.397 0.491 RESID 3 (Y): CB 38.367 38.367 38.413 -0.046 RESID 3 (Y): H 8.358 8.358 8.581 -0.223 RESID 4 (Q): HA 3.752 3.752 3.901 -0.149 RESID 4 (Q): CA 58.954 58.954 58.876 0.078 RESID 4 (Q): CB 28.291 28.291 27.609 0.682 RESID 4 (Q): H 8.314 8.314 8.621 -0.307 RESID 5 (D): HA 4.412 4.412 4.380 0.032 RESID 5 (D): CA 57.034 57.034 57.594 -0.560 RESID 5 (D): CB 39.028 39.028 41.102 -2.074 RESID 5 (D): H 8.148 8.148 8.266 -0.118 RESID 6 (C): HA 4.186 4.186 4.120 0.066 RESID 6 (C): CA 60.303 60.303 62.773 -2.470 RESID 6 (C): CB 37.020 37.020 26.332 10.688 RESID 6 (C): H 8.207 8.207 7.889 0.318 RESID 7 (L): HA 3.703 3.703 3.833 -0.130 RESID 7 (L): CA 58.471 58.471 58.676 -0.205 RESID 7 (L): CB 42.118 42.118 41.730 0.388 RESID 7 (L): H 8.427 8.427 8.224 0.203 RESID 8 (S): HA 4.207 4.207 4.031 0.176 RESID 8 (S): CA 61.942 61.942 61.861 0.081 RESID 8 (S): CB 62.941 62.941 62.862 0.079 RESID 8 (S): H 8.397 8.397 8.192 0.205 RESID 9 (E): HA 4.145 4.145 4.030 0.115 RESID 9 (E): CA 59.008 59.008 59.390 -0.382 RESID 9 (E): CB 27.929 27.929 29.406 -1.477 RESID 9 (E): H 8.121 8.121 8.073 0.048 RESID 10 (C): HA 4.253 4.253 4.082 0.171 RESID 10 (C): CA 59.671 59.671 62.901 -3.230 RESID 10 (C): CB 38.421 38.421 26.552 11.869 RESID 10 (C): H 8.396 8.396 8.225 0.171 RESID 11 (N): HA 4.123 4.123 4.360 -0.237 RESID 11 (N): CA 57.101 57.101 56.118 0.983 RESID 11 (N): CB 38.725 38.725 37.725 1.000 RESID 11 (N): H 8.710 8.710 8.409 0.300 RESID 12 (S): HA 4.211 4.211 4.286 -0.075 RESID 12 (S): CA 61.961 61.961 60.804 1.157 RESID 12 (S): CB 62.948 62.948 62.926 0.022 RESID 12 (S): H 8.029 8.029 8.236 -0.207 RESID 13 (R): HA 4.182 4.182 4.342 -0.160 RESID 13 (R): CA 59.154 59.154 58.615 0.539 RESID 13 (R): CB 30.091 30.091 30.960 -0.870 RESID 13 (R): H 7.955 7.955 7.738 0.217 RESID 14 (C): HA 4.732 4.732 4.610 0.122 RESID 14 (C): CB 37.752 37.752 25.853 11.899 RESID 14 (C): H 7.926 7.926 8.278 -0.352 RESID 15 (T): HA 4.117 4.117 4.056 0.061 RESID 15 (T): CA 64.667 64.667 64.595 0.072 RESID 15 (T): CB 69.599 69.599 68.466 1.133 RESID 15 (T): H 7.641 7.641 8.138 -0.497 RESID 16 (Y): HA 4.428 4.428 4.400 0.028 RESID 16 (Y): CB 37.869 37.869 39.094 -1.225 RESID 16 (Y): H 7.370 7.370 7.449 -0.079 RESID 17 (I): HA 4.187 4.187 4.092 0.095 RESID 17 (I): CA 59.521 59.521 58.800 0.721 RESID 17 (I): CB 38.821 38.821 36.978 1.843 RESID 17 (I): H 7.385 7.385 7.509 -0.124 RESID 18 (P): HA 4.459 4.459 4.238 0.221 RESID 18 (P): CA 64.517 64.517 62.930 1.587 RESID 18 (P): CB 31.720 31.720 31.890 -0.170 RESID 19 (D): HA 4.824 4.824 4.906 -0.082 RESID 19 (D): CB 41.791 41.791 43.804 -2.013 RESID 19 (D): H 7.527 7.527 7.504 0.023 RESID 20 (Y): HA 4.206 4.206 4.006 0.200 RESID 20 (Y): CA 61.913 61.913 62.936 -1.023 RESID 20 (Y): CB 38.618 38.618 38.203 0.415 RESID 20 (Y): H 8.858 8.858 8.962 -0.104 RESID 21 (A): HA 3.964 3.964 4.096 -0.132 RESID 21 (A): CA 55.366 55.366 55.670 -0.304 RESID 21 (A): CB 18.060 18.060 17.495 0.565 RESID 21 (A): H 8.669 8.669 8.558 0.111 RESID 22 (G): CA 46.921 46.921 47.115 -0.194 RESID 22 (G): H 8.106 8.106 8.531 -0.425 RESID 23 (M): HA 3.983 3.983 4.197 -0.214 RESID 23 (M): CA 60.246 60.246 58.102 2.144 RESID 23 (M): CB 31.953 31.953 32.599 -0.646 RESID 23 (M): H 8.406 8.406 8.089 0.317 RESID 24 (R): HA 3.795 3.795 4.038 -0.243 RESID 24 (R): CA 58.767 58.767 59.662 -0.895 RESID 24 (R): CB 29.097 29.097 30.348 -1.250 RESID 24 (R): H 8.411 8.411 8.468 -0.057 RESID 25 (A): HA 4.133 4.133 4.181 -0.048 RESID 25 (A): CA 54.891 54.891 55.079 -0.188 RESID 25 (A): CB 18.060 18.060 18.110 -0.050 RESID 25 (A): H 8.004 8.004 8.643 -0.639 RESID 26 (C): HA 4.138 4.138 4.141 -0.003 RESID 26 (C): CA 60.160 60.160 62.552 -2.392 RESID 26 (C): CB 35.207 35.207 26.453 8.754 RESID 26 (C): H 7.761 7.761 8.012 -0.251 RESID 27 (I): HA 3.725 3.725 3.940 -0.215 RESID 27 (I): CA 65.188 65.188 64.631 0.557 RESID 27 (I): CB 38.232 38.232 37.724 0.507 RESID 27 (I): H 8.363 8.363 8.219 0.144 RESID 28 (G): CA 46.835 46.835 47.141 -0.306 RESID 28 (G): H 8.037 8.037 8.029 0.008 RESID 29 (L): HA 4.380 4.380 4.669 -0.289 RESID 29 (L): CA 55.833 55.833 55.653 0.180 RESID 29 (L): CB 42.688 42.688 42.873 -0.185 RESID 29 (L): H 7.457 7.457 7.826 -0.369 RESID 30 (C): HA 4.497 4.497 4.042 0.455 RESID 30 (C): CB 38.468 38.468 25.598 12.870 RESID 30 (C): H 7.869 7.869 8.290 -0.421 RESID 31 (A): HA 4.259 4.259 4.051 0.208 RESID 31 (A): CA 57.288 57.288 56.909 0.379 RESID 31 (A): CB 15.569 15.569 16.056 -0.487 RESID 31 (A): H 8.506 8.506 7.888 0.618 RESID 32 (P): HA 4.374 4.374 4.107 0.267 RESID 32 (P): CA 66.018 66.018 66.118 -0.100 RESID 32 (P): CB 30.645 30.645 31.113 -0.468 RESID 33 (A): HA 4.241 4.241 4.072 0.169 RESID 33 (A): CA 54.851 54.851 55.359 -0.508 RESID 33 (A): CB 18.667 18.667 18.042 0.625 RESID 33 (A): H 7.427 7.427 8.082 -0.655 RESID 34 (C): HA 4.797 4.797 4.258 0.539 RESID 34 (C): CB 39.519 39.519 25.948 13.572 RESID 34 (C): H 8.137 8.137 8.020 0.117 RESID 35 (L): HA 4.299 4.299 4.214 0.085 RESID 35 (L): CA 57.660 57.660 57.894 -0.234 RESID 35 (L): CB 42.671 42.671 41.957 0.714 RESID 35 (L): H 7.968 7.968 8.608 -0.640 RESID 36 (T): HA 4.372 4.372 4.184 0.188 RESID 36 (T): CA 62.615 62.615 64.273 -1.658 RESID 36 (T): CB 69.567 69.567 69.306 0.261 RESID 36 (T): H 7.771 7.771 7.945 -0.174 RESID 37 (S): HA 4.535 4.535 4.392 0.143 RESID 37 (S): CB 64.134 64.134 63.846 0.288 RESID 37 (S): H 7.987 7.987 8.024 -0.037 N HA C CA CB H RESID 3 (Y): ----- 0.057 ----- 0.491 -0.046 -0.223 RESID 4 (Q): ----- -0.149 ----- 0.078 0.682 -0.307 RESID 5 (D): ----- 0.032 ----- -0.560 -2.074 -0.118 RESID 6 (C): ----- 0.066 ----- -2.470 10.688 0.318 RESID 7 (L): ----- -0.130 ----- -0.205 0.388 0.203 RESID 8 (S): ----- 0.176 ----- 0.081 0.079 0.205 RESID 9 (E): ----- 0.115 ----- -0.382 -1.477 0.048 RESID 10 (C): ----- 0.171 ----- -3.230 11.869 0.171 RESID 11 (N): ----- -0.237 ----- 0.983 1.000 0.300 RESID 12 (S): ----- -0.075 ----- 1.157 0.022 -0.207 RESID 13 (R): ----- -0.160 ----- 0.539 -0.870 0.217 RESID 14 (C): ----- 0.122 ----- ----- 11.899 -0.352 RESID 15 (T): ----- 0.061 ----- 0.072 1.133 -0.497 RESID 16 (Y): ----- 0.028 ----- ----- -1.225 -0.079 RESID 17 (I): ----- 0.095 ----- 0.721 1.843 -0.124 RESID 18 (P): ----- 0.221 ----- 1.587 -0.170 ----- RESID 19 (D): ----- -0.082 ----- ----- -2.013 0.023 RESID 20 (Y): ----- 0.200 ----- -1.023 0.415 -0.104 RESID 21 (A): ----- -0.132 ----- -0.304 0.565 0.111 RESID 22 (G): ----- ----- ----- -0.194 ----- -0.425 RESID 23 (M): ----- -0.214 ----- 2.144 -0.646 0.317 RESID 24 (R): ----- -0.243 ----- -0.895 -1.250 -0.057 RESID 25 (A): ----- -0.048 ----- -0.188 -0.050 -0.639 RESID 26 (C): ----- -0.003 ----- -2.392 8.754 -0.251 RESID 27 (I): ----- -0.215 ----- 0.557 0.507 0.144 RESID 28 (G): ----- ----- ----- -0.306 ----- 0.008 RESID 29 (L): ----- -0.289 ----- 0.180 -0.185 -0.369 RESID 30 (C): ----- 0.455 ----- ----- 12.870 -0.421 RESID 31 (A): ----- 0.208 ----- 0.379 -0.487 0.618 RESID 32 (P): ----- 0.267 ----- -0.100 -0.468 ----- RESID 33 (A): ----- 0.169 ----- -0.508 0.625 -0.655 RESID 34 (C): ----- 0.539 ----- ----- 13.572 0.117 RESID 35 (L): ----- 0.085 ----- -0.234 0.714 -0.640 RESID 36 (T): ----- 0.188 ----- -1.658 0.261 -0.174 RESID 37 (S): ----- 0.143 ----- ----- 0.288 -0.037 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.194 ppm Count: 38 Average Difference: -0.056 +/- 0.189 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.159 ppm Count: 30 Average Difference: 0.150 +/- 1.169 ppm DATA CS_STAT_INFO CB RMS: 4.990 ppm Count: 34 Average Difference: -1.985 +/- 4.647 ppm DATA CS_STAT_INFO HN RMS: 0.316 ppm Count: 34 Average Difference: 0.077 +/- 0.311 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.174 4.174 4.253 -0.079 RESID 2 (R): CA 59.523 59.523 58.554 0.968 RESID 2 (R): CB 30.068 30.068 29.811 0.257 RESID 2 (R): H 8.868 8.868 8.616 0.252 RESID 3 (Y): HA 4.283 4.283 4.200 0.083 RESID 3 (Y): CA 61.888 61.888 61.987 -0.099 RESID 3 (Y): CB 38.367 38.367 38.093 0.275 RESID 3 (Y): H 8.358 8.358 8.617 -0.259 RESID 4 (Q): HA 3.752 3.752 4.100 -0.348 RESID 4 (Q): CA 58.954 58.954 59.011 -0.058 RESID 4 (Q): CB 28.291 28.291 27.686 0.605 RESID 4 (Q): H 8.314 8.314 8.607 -0.293 RESID 5 (D): HA 4.412 4.412 4.389 0.023 RESID 5 (D): CA 57.034 57.034 57.822 -0.788 RESID 5 (D): CB 39.028 39.028 40.993 -1.965 RESID 5 (D): H 8.148 8.148 8.065 0.083 RESID 6 (C): HA 4.186 4.186 4.098 0.088 RESID 6 (C): CA 60.303 60.303 62.863 -2.560 RESID 6 (C): CB 37.020 37.020 26.121 10.899 RESID 6 (C): H 8.207 8.207 8.438 -0.231 RESID 7 (L): HA 3.703 3.703 3.878 -0.175 RESID 7 (L): CA 58.471 58.471 58.014 0.457 RESID 7 (L): CB 42.118 42.118 40.634 1.484 RESID 7 (L): H 8.427 8.427 8.041 0.386 RESID 8 (S): HA 4.207 4.207 3.973 0.234 RESID 8 (S): CA 61.942 61.942 62.476 -0.534 RESID 8 (S): CB 62.941 62.941 62.922 0.020 RESID 8 (S): H 8.397 8.397 8.506 -0.109 RESID 9 (E): HA 4.145 4.145 4.063 0.082 RESID 9 (E): CA 59.008 59.008 58.998 0.010 RESID 9 (E): CB 27.929 27.929 29.135 -1.206 RESID 9 (E): H 8.121 8.121 7.992 0.129 RESID 10 (C): HA 4.253 4.253 4.144 0.109 RESID 10 (C): CA 59.671 59.671 63.074 -3.403 RESID 10 (C): CB 38.421 38.421 25.998 12.423 RESID 10 (C): H 8.396 8.396 8.407 -0.011 RESID 11 (N): HA 4.123 4.123 4.464 -0.341 RESID 11 (N): CA 57.101 57.101 55.765 1.336 RESID 11 (N): CB 38.725 38.725 37.752 0.973 RESID 11 (N): H 8.710 8.710 8.349 0.361 RESID 12 (S): HA 4.211 4.211 4.217 -0.006 RESID 12 (S): CA 61.961 61.961 60.725 1.236 RESID 12 (S): CB 62.948 62.948 63.329 -0.381 RESID 12 (S): H 8.029 8.029 8.049 -0.020 RESID 13 (R): HA 4.182 4.182 4.468 -0.286 RESID 13 (R): CA 59.154 59.154 57.771 1.383 RESID 13 (R): CB 30.091 30.091 30.818 -0.727 RESID 13 (R): H 7.955 7.955 7.781 0.174 RESID 14 (C): HA 4.732 4.732 4.729 0.003 RESID 14 (C): CB 37.752 37.752 25.908 11.844 RESID 14 (C): H 7.926 7.926 8.177 -0.251 RESID 15 (T): HA 4.117 4.117 4.088 0.029 RESID 15 (T): CA 64.667 64.667 64.032 0.635 RESID 15 (T): CB 69.599 69.599 68.391 1.208 RESID 15 (T): H 7.641 7.641 8.126 -0.485 RESID 16 (Y): HA 4.428 4.428 4.438 -0.010 RESID 16 (Y): CB 37.869 37.869 39.144 -1.275 RESID 16 (Y): H 7.370 7.370 7.539 -0.169 RESID 17 (I): HA 4.187 4.187 4.293 -0.106 RESID 17 (I): CA 59.521 59.521 59.170 0.351 RESID 17 (I): CB 38.821 38.821 38.156 0.665 RESID 17 (I): H 7.385 7.385 7.430 -0.045 RESID 18 (P): HA 4.459 4.459 4.437 0.022 RESID 18 (P): CA 64.517 64.517 63.443 1.074 RESID 18 (P): CB 31.720 31.720 31.960 -0.240 RESID 19 (D): HA 4.824 4.824 4.643 0.181 RESID 19 (D): CB 41.791 41.791 40.435 1.356 RESID 19 (D): H 7.527 7.527 8.362 -0.835 RESID 20 (Y): HA 4.206 4.206 3.978 0.228 RESID 20 (Y): CA 61.913 61.913 62.810 -0.897 RESID 20 (Y): CB 38.618 38.618 38.743 -0.125 RESID 20 (Y): H 8.858 8.858 8.905 -0.047 RESID 21 (A): HA 3.964 3.964 4.063 -0.099 RESID 21 (A): CA 55.366 55.366 55.666 -0.300 RESID 21 (A): CB 18.060 18.060 17.364 0.696 RESID 21 (A): H 8.669 8.669 8.679 -0.010 RESID 22 (G): CA 46.921 46.921 47.033 -0.112 RESID 22 (G): H 8.106 8.106 8.467 -0.361 RESID 23 (M): HA 3.983 3.983 4.094 -0.111 RESID 23 (M): CA 60.246 60.246 58.225 2.021 RESID 23 (M): CB 31.953 31.953 32.506 -0.553 RESID 23 (M): H 8.406 8.406 8.051 0.355 RESID 24 (R): HA 3.795 3.795 3.859 -0.064 RESID 24 (R): CA 58.767 58.767 59.518 -0.751 RESID 24 (R): CB 29.097 29.097 29.901 -0.803 RESID 24 (R): H 8.411 8.411 8.423 -0.012 RESID 25 (A): HA 4.133 4.133 4.091 0.042 RESID 25 (A): CA 54.891 54.891 54.955 -0.064 RESID 25 (A): CB 18.060 18.060 18.106 -0.046 RESID 25 (A): H 8.004 8.004 8.496 -0.492 RESID 26 (C): HA 4.138 4.138 4.124 0.014 RESID 26 (C): CA 60.160 60.160 62.303 -2.143 RESID 26 (C): CB 35.207 35.207 26.545 8.662 RESID 26 (C): H 7.761 7.761 7.882 -0.121 RESID 27 (I): HA 3.725 3.725 3.687 0.038 RESID 27 (I): CA 65.188 65.188 64.907 0.281 RESID 27 (I): CB 38.232 38.232 37.607 0.625 RESID 27 (I): H 8.363 8.363 8.460 -0.097 RESID 28 (G): CA 46.835 46.835 46.421 0.414 RESID 28 (G): H 8.037 8.037 8.075 -0.038 RESID 29 (L): HA 4.380 4.380 4.651 -0.271 RESID 29 (L): CA 55.833 55.833 55.371 0.462 RESID 29 (L): CB 42.688 42.688 42.614 0.074 RESID 29 (L): H 7.457 7.457 7.571 -0.114 RESID 30 (C): HA 4.497 4.497 3.971 0.526 RESID 30 (C): CB 38.468 38.468 25.293 13.175 RESID 30 (C): H 7.869 7.869 8.258 -0.389 RESID 31 (A): HA 4.259 4.259 3.903 0.356 RESID 31 (A): CA 57.288 57.288 56.839 0.449 RESID 31 (A): CB 15.569 15.569 15.986 -0.416 RESID 31 (A): H 8.506 8.506 8.270 0.236 RESID 32 (P): HA 4.374 4.374 4.067 0.307 RESID 32 (P): CA 66.018 66.018 66.266 -0.248 RESID 32 (P): CB 30.645 30.645 31.146 -0.501 RESID 33 (A): HA 4.241 4.241 4.039 0.202 RESID 33 (A): CA 54.851 54.851 55.220 -0.369 RESID 33 (A): CB 18.667 18.667 18.081 0.586 RESID 33 (A): H 7.427 7.427 7.989 -0.562 RESID 34 (C): HA 4.797 4.797 4.255 0.542 RESID 34 (C): CB 39.519 39.519 25.427 14.092 RESID 34 (C): H 8.137 8.137 8.026 0.111 RESID 35 (L): HA 4.299 4.299 4.146 0.153 RESID 35 (L): CA 57.660 57.660 57.681 -0.021 RESID 35 (L): CB 42.671 42.671 42.372 0.299 RESID 35 (L): H 7.968 7.968 8.475 -0.506 RESID 36 (T): HA 4.372 4.372 4.057 0.315 RESID 36 (T): CA 62.615 62.615 65.475 -2.860 RESID 36 (T): CB 69.567 69.567 68.828 0.739 RESID 36 (T): H 7.771 7.771 8.061 -0.290 RESID 37 (S): HA 4.535 4.535 4.395 0.140 RESID 37 (S): CB 64.134 64.134 64.207 -0.073 RESID 37 (S): H 7.987 7.987 8.033 -0.046 N HA C CA CB H RESID 3 (Y): ----- 0.083 ----- -0.099 0.275 -0.259 RESID 4 (Q): ----- -0.348 ----- -0.058 0.605 -0.293 RESID 5 (D): ----- 0.023 ----- -0.788 -1.965 0.083 RESID 6 (C): ----- 0.088 ----- -2.560 10.899 -0.231 RESID 7 (L): ----- -0.175 ----- 0.457 1.484 0.386 RESID 8 (S): ----- 0.234 ----- -0.534 0.020 -0.109 RESID 9 (E): ----- 0.082 ----- 0.010 -1.206 0.129 RESID 10 (C): ----- 0.109 ----- -3.403 12.423 -0.011 RESID 11 (N): ----- -0.341 ----- 1.336 0.973 0.361 RESID 12 (S): ----- -0.006 ----- 1.236 -0.381 -0.020 RESID 13 (R): ----- -0.286 ----- 1.383 -0.727 0.174 RESID 14 (C): ----- 0.003 ----- ----- 11.844 -0.251 RESID 15 (T): ----- 0.029 ----- 0.635 1.208 -0.485 RESID 16 (Y): ----- -0.010 ----- ----- -1.275 -0.169 RESID 17 (I): ----- -0.106 ----- 0.351 0.665 -0.045 RESID 18 (P): ----- 0.022 ----- 1.074 -0.240 ----- RESID 19 (D): ----- 0.181 ----- ----- 1.356 -0.835 RESID 20 (Y): ----- 0.228 ----- -0.897 -0.125 -0.047 RESID 21 (A): ----- -0.099 ----- -0.300 0.696 -0.010 RESID 22 (G): ----- ----- ----- -0.112 ----- -0.361 RESID 23 (M): ----- -0.111 ----- 2.021 -0.553 0.355 RESID 24 (R): ----- -0.064 ----- -0.751 -0.803 -0.012 RESID 25 (A): ----- 0.042 ----- -0.064 -0.046 -0.492 RESID 26 (C): ----- 0.014 ----- -2.143 8.662 -0.121 RESID 27 (I): ----- 0.038 ----- 0.281 0.625 -0.097 RESID 28 (G): ----- ----- ----- 0.414 ----- -0.038 RESID 29 (L): ----- -0.271 ----- 0.462 0.074 -0.114 RESID 30 (C): ----- 0.526 ----- ----- 13.175 -0.389 RESID 31 (A): ----- 0.356 ----- 0.449 -0.416 0.236 RESID 32 (P): ----- 0.307 ----- -0.248 -0.501 ----- RESID 33 (A): ----- 0.202 ----- -0.369 0.586 -0.562 RESID 34 (C): ----- 0.542 ----- ----- 14.092 0.111 RESID 35 (L): ----- 0.153 ----- -0.021 0.299 -0.506 RESID 36 (T): ----- 0.315 ----- -2.860 0.739 -0.290 RESID 37 (S): ----- 0.140 ----- ----- -0.073 -0.046 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.216 ppm Count: 38 Average Difference: -0.067 +/- 0.208 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.242 ppm Count: 30 Average Difference: 0.138 +/- 1.256 ppm DATA CS_STAT_INFO CB RMS: 5.084 ppm Count: 34 Average Difference: -2.137 +/- 4.683 ppm DATA CS_STAT_INFO HN RMS: 0.300 ppm Count: 34 Average Difference: 0.109 +/- 0.284 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.174 4.174 3.996 0.178 RESID 2 (R): CA 59.523 59.523 59.133 0.390 RESID 2 (R): CB 30.068 30.068 30.066 0.002 RESID 2 (R): H 8.868 8.868 8.803 0.065 RESID 3 (Y): HA 4.283 4.283 4.254 0.029 RESID 3 (Y): CA 61.888 61.888 60.784 1.104 RESID 3 (Y): CB 38.367 38.367 37.648 0.719 RESID 3 (Y): H 8.358 8.358 8.560 -0.202 RESID 4 (Q): HA 3.752 3.752 3.928 -0.176 RESID 4 (Q): CA 58.954 58.954 59.293 -0.339 RESID 4 (Q): CB 28.291 28.291 27.799 0.492 RESID 4 (Q): H 8.314 8.314 8.368 -0.054 RESID 5 (D): HA 4.412 4.412 4.373 0.039 RESID 5 (D): CA 57.034 57.034 57.538 -0.504 RESID 5 (D): CB 39.028 39.028 40.885 -1.857 RESID 5 (D): H 8.148 8.148 8.052 0.096 RESID 6 (C): HA 4.186 4.186 4.004 0.182 RESID 6 (C): CA 60.303 60.303 63.738 -3.435 RESID 6 (C): CB 37.020 37.020 26.190 10.830 RESID 6 (C): H 8.207 8.207 8.167 0.040 RESID 7 (L): HA 3.703 3.703 3.784 -0.081 RESID 7 (L): CA 58.471 58.471 57.936 0.535 RESID 7 (L): CB 42.118 42.118 41.180 0.938 RESID 7 (L): H 8.427 8.427 8.088 0.339 RESID 8 (S): HA 4.207 4.207 4.000 0.207 RESID 8 (S): CA 61.942 61.942 62.546 -0.604 RESID 8 (S): CB 62.941 62.941 62.669 0.272 RESID 8 (S): H 8.397 8.397 8.216 0.181 RESID 9 (E): HA 4.145 4.145 4.014 0.131 RESID 9 (E): CA 59.008 59.008 59.423 -0.415 RESID 9 (E): CB 27.929 27.929 29.712 -1.783 RESID 9 (E): H 8.121 8.121 7.953 0.168 RESID 10 (C): HA 4.253 4.253 4.080 0.173 RESID 10 (C): CA 59.671 59.671 63.876 -4.205 RESID 10 (C): CB 38.421 38.421 25.889 12.532 RESID 10 (C): H 8.396 8.396 8.396 -0.000 RESID 11 (N): HA 4.123 4.123 4.432 -0.309 RESID 11 (N): CA 57.101 57.101 56.370 0.731 RESID 11 (N): CB 38.725 38.725 38.671 0.054 RESID 11 (N): H 8.710 8.710 8.376 0.334 RESID 12 (S): HA 4.211 4.211 4.212 -0.001 RESID 12 (S): CA 61.961 61.961 60.651 1.310 RESID 12 (S): CB 62.948 62.948 63.131 -0.183 RESID 12 (S): H 8.029 8.029 8.008 0.021 RESID 13 (R): HA 4.182 4.182 4.337 -0.155 RESID 13 (R): CA 59.154 59.154 58.804 0.350 RESID 13 (R): CB 30.091 30.091 30.805 -0.714 RESID 13 (R): H 7.955 7.955 7.859 0.096 RESID 14 (C): HA 4.732 4.732 4.815 -0.083 RESID 14 (C): CB 37.752 37.752 25.869 11.883 RESID 14 (C): H 7.926 7.926 8.257 -0.331 RESID 15 (T): HA 4.117 4.117 4.105 0.012 RESID 15 (T): CA 64.667 64.667 64.411 0.256 RESID 15 (T): CB 69.599 69.599 68.280 1.319 RESID 15 (T): H 7.641 7.641 8.194 -0.553 RESID 16 (Y): HA 4.428 4.428 4.364 0.064 RESID 16 (Y): CB 37.869 37.869 39.061 -1.192 RESID 16 (Y): H 7.370 7.370 7.550 -0.180 RESID 17 (I): HA 4.187 4.187 3.992 0.195 RESID 17 (I): CA 59.521 59.521 58.280 1.241 RESID 17 (I): CB 38.821 38.821 36.608 2.213 RESID 17 (I): H 7.385 7.385 7.603 -0.218 RESID 18 (P): HA 4.459 4.459 4.314 0.145 RESID 18 (P): CA 64.517 64.517 63.603 0.914 RESID 18 (P): CB 31.720 31.720 32.143 -0.423 RESID 19 (D): HA 4.824 4.824 4.410 0.414 RESID 19 (D): CB 41.791 41.791 41.440 0.351 RESID 19 (D): H 7.527 7.527 8.082 -0.555 RESID 20 (Y): HA 4.206 4.206 4.154 0.052 RESID 20 (Y): CA 61.913 61.913 59.955 1.958 RESID 20 (Y): CB 38.618 38.618 37.326 1.292 RESID 20 (Y): H 8.858 8.858 8.379 0.479 RESID 21 (A): HA 3.964 3.964 4.118 -0.154 RESID 21 (A): CA 55.366 55.366 55.215 0.151 RESID 21 (A): CB 18.060 18.060 17.631 0.429 RESID 21 (A): H 8.669 8.669 7.366 1.303 RESID 22 (G): CA 46.921 46.921 47.148 -0.227 RESID 22 (G): H 8.106 8.106 7.932 0.174 RESID 23 (M): HA 3.983 3.983 4.172 -0.189 RESID 23 (M): CA 60.246 60.246 58.419 1.827 RESID 23 (M): CB 31.953 31.953 32.576 -0.623 RESID 23 (M): H 8.406 8.406 8.138 0.268 RESID 24 (R): HA 3.795 3.795 4.025 -0.230 RESID 24 (R): CA 58.767 58.767 59.578 -0.811 RESID 24 (R): CB 29.097 29.097 30.238 -1.141 RESID 24 (R): H 8.411 8.411 8.013 0.398 RESID 25 (A): HA 4.133 4.133 4.118 0.015 RESID 25 (A): CA 54.891 54.891 55.008 -0.117 RESID 25 (A): CB 18.060 18.060 18.163 -0.103 RESID 25 (A): H 8.004 8.004 8.547 -0.543 RESID 26 (C): HA 4.138 4.138 4.136 0.002 RESID 26 (C): CA 60.160 60.160 62.391 -2.231 RESID 26 (C): CB 35.207 35.207 26.542 8.665 RESID 26 (C): H 7.761 7.761 7.965 -0.203 RESID 27 (I): HA 3.725 3.725 3.744 -0.019 RESID 27 (I): CA 65.188 65.188 64.586 0.602 RESID 27 (I): CB 38.232 38.232 37.602 0.630 RESID 27 (I): H 8.363 8.363 8.198 0.165 RESID 28 (G): CA 46.835 46.835 46.237 0.598 RESID 28 (G): H 8.037 8.037 7.956 0.081 RESID 29 (L): HA 4.380 4.380 4.630 -0.250 RESID 29 (L): CA 55.833 55.833 55.954 -0.121 RESID 29 (L): CB 42.688 42.688 42.617 0.070 RESID 29 (L): H 7.457 7.457 7.593 -0.136 RESID 30 (C): HA 4.497 4.497 4.020 0.477 RESID 30 (C): CB 38.468 38.468 25.403 13.065 RESID 30 (C): H 7.869 7.869 8.281 -0.412 RESID 31 (A): HA 4.259 4.259 3.912 0.347 RESID 31 (A): CA 57.288 57.288 56.866 0.422 RESID 31 (A): CB 15.569 15.569 16.088 -0.519 RESID 31 (A): H 8.506 8.506 8.271 0.235 RESID 32 (P): HA 4.374 4.374 4.139 0.235 RESID 32 (P): CA 66.018 66.018 66.197 -0.179 RESID 32 (P): CB 30.645 30.645 31.187 -0.542 RESID 33 (A): HA 4.241 4.241 4.275 -0.034 RESID 33 (A): CA 54.851 54.851 54.906 -0.054 RESID 33 (A): CB 18.667 18.667 18.166 0.500 RESID 33 (A): H 7.427 7.427 8.025 -0.598 RESID 34 (C): HA 4.797 4.797 4.203 0.594 RESID 34 (C): CB 39.519 39.519 25.892 13.627 RESID 34 (C): H 8.137 8.137 8.194 -0.057 RESID 35 (L): HA 4.299 4.299 4.313 -0.014 RESID 35 (L): CA 57.660 57.660 57.609 0.051 RESID 35 (L): CB 42.671 42.671 42.531 0.140 RESID 35 (L): H 7.968 7.968 8.795 -0.827 RESID 36 (T): HA 4.372 4.372 4.091 0.281 RESID 36 (T): CA 62.615 62.615 64.612 -1.997 RESID 36 (T): CB 69.567 69.567 69.008 0.559 RESID 36 (T): H 7.771 7.771 8.137 -0.366 RESID 37 (S): HA 4.535 4.535 4.397 0.138 RESID 37 (S): CB 64.134 64.134 64.149 -0.015 RESID 37 (S): H 7.987 7.987 7.961 0.026 N HA C CA CB H RESID 3 (Y): ----- 0.029 ----- 1.104 0.719 -0.202 RESID 4 (Q): ----- -0.176 ----- -0.339 0.492 -0.054 RESID 5 (D): ----- 0.039 ----- -0.504 -1.857 0.096 RESID 6 (C): ----- 0.182 ----- -3.435 10.830 0.040 RESID 7 (L): ----- -0.081 ----- 0.535 0.938 0.339 RESID 8 (S): ----- 0.207 ----- -0.604 0.272 0.181 RESID 9 (E): ----- 0.131 ----- -0.415 -1.783 0.168 RESID 10 (C): ----- 0.173 ----- -4.205 12.532 -0.000 RESID 11 (N): ----- -0.309 ----- 0.731 0.054 0.334 RESID 12 (S): ----- -0.001 ----- 1.310 -0.183 0.021 RESID 13 (R): ----- -0.155 ----- 0.350 -0.714 0.096 RESID 14 (C): ----- -0.083 ----- ----- 11.883 -0.331 RESID 15 (T): ----- 0.012 ----- 0.256 1.319 -0.553 RESID 16 (Y): ----- 0.064 ----- ----- -1.192 -0.180 RESID 17 (I): ----- 0.195 ----- 1.241 2.213 -0.218 RESID 18 (P): ----- 0.145 ----- 0.914 -0.423 ----- RESID 19 (D): ----- 0.414 ----- ----- 0.351 -0.555 RESID 20 (Y): ----- 0.052 ----- 1.958 1.292 0.479 RESID 21 (A): ----- -0.154 ----- 0.151 0.429 1.303 RESID 22 (G): ----- ----- ----- -0.227 ----- 0.174 RESID 23 (M): ----- -0.189 ----- 1.827 -0.623 0.268 RESID 24 (R): ----- -0.230 ----- -0.811 -1.141 0.398 RESID 25 (A): ----- 0.015 ----- -0.117 -0.103 -0.543 RESID 26 (C): ----- 0.002 ----- -2.231 8.665 -0.203 RESID 27 (I): ----- -0.019 ----- 0.602 0.630 0.165 RESID 28 (G): ----- ----- ----- 0.598 ----- 0.081 RESID 29 (L): ----- -0.250 ----- -0.121 0.070 -0.136 RESID 30 (C): ----- 0.477 ----- ----- 13.065 -0.412 RESID 31 (A): ----- 0.347 ----- 0.422 -0.519 0.235 RESID 32 (P): ----- 0.235 ----- -0.179 -0.542 ----- RESID 33 (A): ----- -0.034 ----- -0.054 0.500 -0.598 RESID 34 (C): ----- 0.594 ----- ----- 13.627 -0.057 RESID 35 (L): ----- -0.014 ----- 0.051 0.140 -0.827 RESID 36 (T): ----- 0.281 ----- -1.997 0.559 -0.366 RESID 37 (S): ----- 0.138 ----- ----- -0.015 0.026 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.220 ppm Count: 38 Average Difference: -0.079 +/- 0.208 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.350 ppm Count: 30 Average Difference: 0.093 +/- 1.370 ppm DATA CS_STAT_INFO CB RMS: 5.057 ppm Count: 34 Average Difference: -2.103 +/- 4.668 ppm DATA CS_STAT_INFO HN RMS: 0.389 ppm Count: 34 Average Difference: 0.022 +/- 0.394 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.174 4.174 4.085 0.089 RESID 2 (R): CA 59.523 59.523 59.011 0.512 RESID 2 (R): CB 30.068 30.068 30.226 -0.158 RESID 2 (R): H 8.868 8.868 8.783 0.085 RESID 3 (Y): HA 4.283 4.283 4.196 0.087 RESID 3 (Y): CA 61.888 61.888 61.642 0.246 RESID 3 (Y): CB 38.367 38.367 38.310 0.056 RESID 3 (Y): H 8.358 8.358 8.458 -0.100 RESID 4 (Q): HA 3.752 3.752 4.051 -0.299 RESID 4 (Q): CA 58.954 58.954 59.340 -0.386 RESID 4 (Q): CB 28.291 28.291 27.788 0.503 RESID 4 (Q): H 8.314 8.314 8.609 -0.295 RESID 5 (D): HA 4.412 4.412 4.468 -0.056 RESID 5 (D): CA 57.034 57.034 57.029 0.005 RESID 5 (D): CB 39.028 39.028 41.004 -1.976 RESID 5 (D): H 8.148 8.148 8.172 -0.024 RESID 6 (C): HA 4.186 4.186 4.180 0.006 RESID 6 (C): CA 60.303 60.303 62.761 -2.458 RESID 6 (C): CB 37.020 37.020 26.520 10.501 RESID 6 (C): H 8.207 8.207 8.073 0.134 RESID 7 (L): HA 3.703 3.703 4.044 -0.341 RESID 7 (L): CA 58.471 58.471 57.388 1.083 RESID 7 (L): CB 42.118 42.118 40.242 1.876 RESID 7 (L): H 8.427 8.427 8.326 0.101 RESID 8 (S): HA 4.207 4.207 4.034 0.173 RESID 8 (S): CA 61.942 61.942 62.167 -0.225 RESID 8 (S): CB 62.941 62.941 63.235 -0.294 RESID 8 (S): H 8.397 8.397 8.447 -0.050 RESID 9 (E): HA 4.145 4.145 3.972 0.173 RESID 9 (E): CA 59.008 59.008 59.526 -0.518 RESID 9 (E): CB 27.929 27.929 29.609 -1.680 RESID 9 (E): H 8.121 8.121 7.969 0.152 RESID 10 (C): HA 4.253 4.253 4.088 0.165 RESID 10 (C): CA 59.671 59.671 63.038 -3.367 RESID 10 (C): CB 38.421 38.421 26.399 12.022 RESID 10 (C): H 8.396 8.396 8.207 0.189 RESID 11 (N): HA 4.123 4.123 4.391 -0.268 RESID 11 (N): CA 57.101 57.101 56.152 0.949 RESID 11 (N): CB 38.725 38.725 37.864 0.861 RESID 11 (N): H 8.710 8.710 8.559 0.151 RESID 12 (S): HA 4.211 4.211 4.281 -0.070 RESID 12 (S): CA 61.961 61.961 60.986 0.975 RESID 12 (S): CB 62.948 62.948 62.962 -0.014 RESID 12 (S): H 8.029 8.029 8.056 -0.027 RESID 13 (R): HA 4.182 4.182 4.134 0.048 RESID 13 (R): CA 59.154 59.154 58.753 0.401 RESID 13 (R): CB 30.091 30.091 30.649 -0.558 RESID 13 (R): H 7.955 7.955 7.879 0.076 RESID 14 (C): HA 4.732 4.732 4.713 0.019 RESID 14 (C): CB 37.752 37.752 25.854 11.899 RESID 14 (C): H 7.926 7.926 8.495 -0.569 RESID 15 (T): HA 4.117 4.117 4.184 -0.067 RESID 15 (T): CA 64.667 64.667 63.805 0.862 RESID 15 (T): CB 69.599 69.599 68.415 1.184 RESID 15 (T): H 7.641 7.641 8.091 -0.450 RESID 16 (Y): HA 4.428 4.428 4.458 -0.030 RESID 16 (Y): CB 37.869 37.869 38.740 -0.871 RESID 16 (Y): H 7.370 7.370 7.553 -0.183 RESID 17 (I): HA 4.187 4.187 4.142 0.045 RESID 17 (I): CA 59.521 59.521 58.700 0.821 RESID 17 (I): CB 38.821 38.821 37.286 1.535 RESID 17 (I): H 7.385 7.385 7.461 -0.076 RESID 18 (P): HA 4.459 4.459 4.253 0.206 RESID 18 (P): CA 64.517 64.517 62.858 1.659 RESID 18 (P): CB 31.720 31.720 31.778 -0.058 RESID 19 (D): HA 4.824 4.824 4.803 0.021 RESID 19 (D): CB 41.791 41.791 43.385 -1.594 RESID 19 (D): H 7.527 7.527 7.459 0.068 RESID 20 (Y): HA 4.206 4.206 4.151 0.055 RESID 20 (Y): CA 61.913 61.913 62.229 -0.316 RESID 20 (Y): CB 38.618 38.618 38.076 0.542 RESID 20 (Y): H 8.858 8.858 8.906 -0.048 RESID 21 (A): HA 3.964 3.964 4.192 -0.228 RESID 21 (A): CA 55.366 55.366 55.417 -0.051 RESID 21 (A): CB 18.060 18.060 17.735 0.325 RESID 21 (A): H 8.669 8.669 8.431 0.238 RESID 22 (G): CA 46.921 46.921 46.783 0.138 RESID 22 (G): H 8.106 8.106 7.931 0.175 RESID 23 (M): HA 3.983 3.983 4.169 -0.186 RESID 23 (M): CA 60.246 60.246 58.492 1.754 RESID 23 (M): CB 31.953 31.953 32.648 -0.695 RESID 23 (M): H 8.406 8.406 8.268 0.138 RESID 24 (R): HA 3.795 3.795 4.008 -0.213 RESID 24 (R): CA 58.767 58.767 59.645 -0.878 RESID 24 (R): CB 29.097 29.097 30.090 -0.993 RESID 24 (R): H 8.411 8.411 8.333 0.078 RESID 25 (A): HA 4.133 4.133 4.156 -0.023 RESID 25 (A): CA 54.891 54.891 54.965 -0.074 RESID 25 (A): CB 18.060 18.060 18.110 -0.050 RESID 25 (A): H 8.004 8.004 8.317 -0.313 RESID 26 (C): HA 4.138 4.138 4.175 -0.037 RESID 26 (C): CA 60.160 60.160 62.213 -2.053 RESID 26 (C): CB 35.207 35.207 26.649 8.558 RESID 26 (C): H 7.761 7.761 7.811 -0.050 RESID 27 (I): HA 3.725 3.725 3.785 -0.060 RESID 27 (I): CA 65.188 65.188 64.939 0.249 RESID 27 (I): CB 38.232 38.232 37.629 0.603 RESID 27 (I): H 8.363 8.363 8.542 -0.179 RESID 28 (G): CA 46.835 46.835 46.696 0.139 RESID 28 (G): H 8.037 8.037 8.107 -0.070 RESID 29 (L): HA 4.380 4.380 4.615 -0.235 RESID 29 (L): CA 55.833 55.833 55.687 0.146 RESID 29 (L): CB 42.688 42.688 42.706 -0.018 RESID 29 (L): H 7.457 7.457 7.630 -0.173 RESID 30 (C): HA 4.497 4.497 3.997 0.500 RESID 30 (C): CB 38.468 38.468 25.612 12.856 RESID 30 (C): H 7.869 7.869 8.241 -0.372 RESID 31 (A): HA 4.259 4.259 3.919 0.340 RESID 31 (A): CA 57.288 57.288 56.812 0.476 RESID 31 (A): CB 15.569 15.569 16.062 -0.493 RESID 31 (A): H 8.506 8.506 7.953 0.553 RESID 32 (P): HA 4.374 4.374 4.101 0.273 RESID 32 (P): CA 66.018 66.018 66.148 -0.130 RESID 32 (P): CB 30.645 30.645 31.155 -0.510 RESID 33 (A): HA 4.241 4.241 4.232 0.009 RESID 33 (A): CA 54.851 54.851 54.840 0.011 RESID 33 (A): CB 18.667 18.667 18.093 0.574 RESID 33 (A): H 7.427 7.427 8.108 -0.681 RESID 34 (C): HA 4.797 4.797 4.372 0.425 RESID 34 (C): CB 39.519 39.519 26.026 13.493 RESID 34 (C): H 8.137 8.137 7.951 0.186 RESID 35 (L): HA 4.299 4.299 4.320 -0.021 RESID 35 (L): CA 57.660 57.660 58.067 -0.407 RESID 35 (L): CB 42.671 42.671 41.864 0.807 RESID 35 (L): H 7.968 7.968 8.608 -0.640 RESID 36 (T): HA 4.372 4.372 4.218 0.154 RESID 36 (T): CA 62.615 62.615 64.309 -1.694 RESID 36 (T): CB 69.567 69.567 69.239 0.328 RESID 36 (T): H 7.771 7.771 7.987 -0.216 RESID 37 (S): HA 4.535 4.535 4.308 0.227 RESID 37 (S): CB 64.134 64.134 63.898 0.236 RESID 37 (S): H 7.987 7.987 7.872 0.115 N HA C CA CB H RESID 3 (Y): ----- 0.087 ----- 0.246 0.056 -0.100 RESID 4 (Q): ----- -0.299 ----- -0.386 0.503 -0.295 RESID 5 (D): ----- -0.056 ----- 0.005 -1.976 -0.024 RESID 6 (C): ----- 0.006 ----- -2.458 10.501 0.134 RESID 7 (L): ----- -0.341 ----- 1.083 1.876 0.101 RESID 8 (S): ----- 0.173 ----- -0.225 -0.294 -0.050 RESID 9 (E): ----- 0.173 ----- -0.518 -1.680 0.152 RESID 10 (C): ----- 0.165 ----- -3.367 12.022 0.189 RESID 11 (N): ----- -0.268 ----- 0.949 0.861 0.151 RESID 12 (S): ----- -0.070 ----- 0.975 -0.014 -0.027 RESID 13 (R): ----- 0.048 ----- 0.401 -0.558 0.076 RESID 14 (C): ----- 0.019 ----- ----- 11.899 -0.569 RESID 15 (T): ----- -0.067 ----- 0.862 1.184 -0.450 RESID 16 (Y): ----- -0.030 ----- ----- -0.871 -0.183 RESID 17 (I): ----- 0.045 ----- 0.821 1.535 -0.076 RESID 18 (P): ----- 0.206 ----- 1.659 -0.058 ----- RESID 19 (D): ----- 0.021 ----- ----- -1.594 0.068 RESID 20 (Y): ----- 0.055 ----- -0.316 0.542 -0.048 RESID 21 (A): ----- -0.228 ----- -0.051 0.325 0.238 RESID 22 (G): ----- ----- ----- 0.138 ----- 0.175 RESID 23 (M): ----- -0.186 ----- 1.754 -0.695 0.138 RESID 24 (R): ----- -0.213 ----- -0.878 -0.993 0.078 RESID 25 (A): ----- -0.023 ----- -0.074 -0.050 -0.313 RESID 26 (C): ----- -0.037 ----- -2.053 8.558 -0.050 RESID 27 (I): ----- -0.060 ----- 0.249 0.603 -0.179 RESID 28 (G): ----- ----- ----- 0.139 ----- -0.070 RESID 29 (L): ----- -0.235 ----- 0.146 -0.018 -0.173 RESID 30 (C): ----- 0.500 ----- ----- 12.856 -0.372 RESID 31 (A): ----- 0.340 ----- 0.476 -0.493 0.553 RESID 32 (P): ----- 0.273 ----- -0.130 -0.510 ----- RESID 33 (A): ----- 0.009 ----- 0.011 0.574 -0.681 RESID 34 (C): ----- 0.425 ----- ----- 13.493 0.186 RESID 35 (L): ----- -0.021 ----- -0.407 0.807 -0.640 RESID 36 (T): ----- 0.154 ----- -1.694 0.328 -0.216 RESID 37 (S): ----- 0.227 ----- ----- 0.236 0.115 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.197 ppm Count: 38 Average Difference: -0.041 +/- 0.195 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.112 ppm Count: 30 Average Difference: 0.071 +/- 1.129 ppm DATA CS_STAT_INFO CB RMS: 4.969 ppm Count: 34 Average Difference: -2.023 +/- 4.607 ppm DATA CS_STAT_INFO HN RMS: 0.271 ppm Count: 34 Average Difference: 0.061 +/- 0.267 ppm ############################################################################ For conformer 21: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.174 4.174 4.020 0.154 RESID 2 (R): CA 59.523 59.523 59.182 0.341 RESID 2 (R): CB 30.068 30.068 30.267 -0.199 RESID 2 (R): H 8.868 8.868 8.772 0.096 RESID 3 (Y): HA 4.283 4.283 4.122 0.161 RESID 3 (Y): CA 61.888 61.888 61.833 0.055 RESID 3 (Y): CB 38.367 38.367 38.338 0.029 RESID 3 (Y): H 8.358 8.358 8.351 0.007 RESID 4 (Q): HA 3.752 3.752 3.933 -0.181 RESID 4 (Q): CA 58.954 58.954 59.169 -0.215 RESID 4 (Q): CB 28.291 28.291 28.159 0.132 RESID 4 (Q): H 8.314 8.314 9.011 -0.697 RESID 5 (D): HA 4.412 4.412 4.415 -0.003 RESID 5 (D): CA 57.034 57.034 57.604 -0.570 RESID 5 (D): CB 39.028 39.028 40.945 -1.917 RESID 5 (D): H 8.148 8.148 8.266 -0.118 RESID 6 (C): HA 4.186 4.186 4.047 0.139 RESID 6 (C): CA 60.303 60.303 62.589 -2.286 RESID 6 (C): CB 37.020 37.020 26.064 10.957 RESID 6 (C): H 8.207 8.207 7.963 0.244 RESID 7 (L): HA 3.703 3.703 3.750 -0.047 RESID 7 (L): CA 58.471 58.471 58.728 -0.257 RESID 7 (L): CB 42.118 42.118 41.709 0.409 RESID 7 (L): H 8.427 8.427 8.127 0.300 RESID 8 (S): HA 4.207 4.207 3.988 0.219 RESID 8 (S): CA 61.942 61.942 61.948 -0.006 RESID 8 (S): CB 62.941 62.941 62.885 0.056 RESID 8 (S): H 8.397 8.397 8.438 -0.041 RESID 9 (E): HA 4.145 4.145 3.970 0.175 RESID 9 (E): CA 59.008 59.008 59.949 -0.941 RESID 9 (E): CB 27.929 27.929 29.522 -1.593 RESID 9 (E): H 8.121 8.121 8.343 -0.222 RESID 10 (C): HA 4.253 4.253 4.140 0.113 RESID 10 (C): CA 59.671 59.671 62.524 -2.853 RESID 10 (C): CB 38.421 38.421 25.796 12.625 RESID 10 (C): H 8.396 8.396 8.282 0.114 RESID 11 (N): HA 4.123 4.123 4.472 -0.349 RESID 11 (N): CA 57.101 57.101 56.115 0.986 RESID 11 (N): CB 38.725 38.725 38.682 0.043 RESID 11 (N): H 8.710 8.710 8.284 0.426 RESID 12 (S): HA 4.211 4.211 4.346 -0.135 RESID 12 (S): CA 61.961 61.961 61.149 0.812 RESID 12 (S): CB 62.948 62.948 63.487 -0.539 RESID 12 (S): H 8.029 8.029 8.321 -0.292 RESID 13 (R): HA 4.182 4.182 4.398 -0.216 RESID 13 (R): CA 59.154 59.154 57.304 1.850 RESID 13 (R): CB 30.091 30.091 30.197 -0.106 RESID 13 (R): H 7.955 7.955 8.228 -0.273 RESID 14 (C): HA 4.732 4.732 4.696 0.036 RESID 14 (C): CB 37.752 37.752 26.349 11.403 RESID 14 (C): H 7.926 7.926 8.038 -0.112 RESID 15 (T): HA 4.117 4.117 4.117 -0.000 RESID 15 (T): CA 64.667 64.667 63.853 0.814 RESID 15 (T): CB 69.599 69.599 68.323 1.276 RESID 15 (T): H 7.641 7.641 8.121 -0.480 RESID 16 (Y): HA 4.428 4.428 4.370 0.058 RESID 16 (Y): CB 37.869 37.869 38.911 -1.042 RESID 16 (Y): H 7.370 7.370 7.584 -0.214 RESID 17 (I): HA 4.187 4.187 4.095 0.092 RESID 17 (I): CA 59.521 59.521 59.862 -0.341 RESID 17 (I): CB 38.821 38.821 37.799 1.022 RESID 17 (I): H 7.385 7.385 7.474 -0.089 RESID 18 (P): HA 4.459 4.459 4.349 0.110 RESID 18 (P): CA 64.517 64.517 63.422 1.095 RESID 18 (P): CB 31.720 31.720 31.911 -0.191 RESID 19 (D): HA 4.824 4.824 4.645 0.179 RESID 19 (D): CB 41.791 41.791 40.853 0.938 RESID 19 (D): H 7.527 7.527 8.232 -0.705 RESID 20 (Y): HA 4.206 4.206 4.014 0.192 RESID 20 (Y): CA 61.913 61.913 62.522 -0.609 RESID 20 (Y): CB 38.618 38.618 38.518 0.100 RESID 20 (Y): H 8.858 8.858 8.923 -0.065 RESID 21 (A): HA 3.964 3.964 4.040 -0.076 RESID 21 (A): CA 55.366 55.366 55.650 -0.284 RESID 21 (A): CB 18.060 18.060 17.427 0.633 RESID 21 (A): H 8.669 8.669 8.667 0.002 RESID 22 (G): CA 46.921 46.921 47.016 -0.095 RESID 22 (G): H 8.106 8.106 8.542 -0.436 RESID 23 (M): HA 3.983 3.983 4.102 -0.119 RESID 23 (M): CA 60.246 60.246 58.450 1.796 RESID 23 (M): CB 31.953 31.953 32.464 -0.511 RESID 23 (M): H 8.406 8.406 7.998 0.408 RESID 24 (R): HA 3.795 3.795 3.798 -0.003 RESID 24 (R): CA 58.767 58.767 59.870 -1.103 RESID 24 (R): CB 29.097 29.097 30.021 -0.924 RESID 24 (R): H 8.411 8.411 8.122 0.289 RESID 25 (A): HA 4.133 4.133 4.064 0.069 RESID 25 (A): CA 54.891 54.891 55.062 -0.171 RESID 25 (A): CB 18.060 18.060 18.054 0.006 RESID 25 (A): H 8.004 8.004 8.036 -0.032 RESID 26 (C): HA 4.138 4.138 4.078 0.060 RESID 26 (C): CA 60.160 60.160 62.473 -2.313 RESID 26 (C): CB 35.207 35.207 26.370 8.837 RESID 26 (C): H 7.761 7.761 7.973 -0.212 RESID 27 (I): HA 3.725 3.725 3.596 0.129 RESID 27 (I): CA 65.188 65.188 65.268 -0.080 RESID 27 (I): CB 38.232 38.232 37.504 0.728 RESID 27 (I): H 8.363 8.363 8.484 -0.121 RESID 28 (G): CA 46.835 46.835 47.132 -0.297 RESID 28 (G): H 8.037 8.037 7.969 0.068 RESID 29 (L): HA 4.380 4.380 4.548 -0.168 RESID 29 (L): CA 55.833 55.833 55.562 0.271 RESID 29 (L): CB 42.688 42.688 42.093 0.596 RESID 29 (L): H 7.457 7.457 7.868 -0.411 RESID 30 (C): HA 4.497 4.497 3.984 0.513 RESID 30 (C): CB 38.468 38.468 25.325 13.143 RESID 30 (C): H 7.869 7.869 8.242 -0.373 RESID 31 (A): HA 4.259 4.259 4.050 0.209 RESID 31 (A): CA 57.288 57.288 56.816 0.472 RESID 31 (A): CB 15.569 15.569 16.136 -0.567 RESID 31 (A): H 8.506 8.506 7.845 0.661 RESID 32 (P): HA 4.374 4.374 4.061 0.313 RESID 32 (P): CA 66.018 66.018 65.935 0.083 RESID 32 (P): CB 30.645 30.645 31.105 -0.460 RESID 33 (A): HA 4.241 4.241 4.033 0.208 RESID 33 (A): CA 54.851 54.851 55.136 -0.285 RESID 33 (A): CB 18.667 18.667 18.114 0.552 RESID 33 (A): H 7.427 7.427 8.097 -0.670 RESID 34 (C): HA 4.797 4.797 4.189 0.608 RESID 34 (C): CB 39.519 39.519 26.018 13.501 RESID 34 (C): H 8.137 8.137 7.984 0.153 RESID 35 (L): HA 4.299 4.299 4.031 0.268 RESID 35 (L): CA 57.660 57.660 57.986 -0.326 RESID 35 (L): CB 42.671 42.671 41.704 0.967 RESID 35 (L): H 7.968 7.968 8.703 -0.735 RESID 36 (T): HA 4.372 4.372 4.215 0.157 RESID 36 (T): CA 62.615 62.615 65.452 -2.837 RESID 36 (T): CB 69.567 69.567 68.915 0.652 RESID 36 (T): H 7.771 7.771 8.188 -0.417 RESID 37 (S): HA 4.535 4.535 4.436 0.099 RESID 37 (S): CB 64.134 64.134 63.939 0.195 RESID 37 (S): H 7.987 7.987 7.872 0.115 N HA C CA CB H RESID 3 (Y): ----- 0.161 ----- 0.055 0.029 0.007 RESID 4 (Q): ----- -0.181 ----- -0.215 0.132 -0.697 RESID 5 (D): ----- -0.003 ----- -0.570 -1.917 -0.118 RESID 6 (C): ----- 0.139 ----- -2.286 10.957 0.244 RESID 7 (L): ----- -0.047 ----- -0.257 0.409 0.300 RESID 8 (S): ----- 0.219 ----- -0.006 0.056 -0.041 RESID 9 (E): ----- 0.175 ----- -0.941 -1.593 -0.222 RESID 10 (C): ----- 0.113 ----- -2.853 12.625 0.114 RESID 11 (N): ----- -0.349 ----- 0.986 0.043 0.426 RESID 12 (S): ----- -0.135 ----- 0.812 -0.539 -0.292 RESID 13 (R): ----- -0.216 ----- 1.850 -0.106 -0.273 RESID 14 (C): ----- 0.036 ----- ----- 11.403 -0.112 RESID 15 (T): ----- -0.000 ----- 0.814 1.276 -0.480 RESID 16 (Y): ----- 0.058 ----- ----- -1.042 -0.214 RESID 17 (I): ----- 0.092 ----- -0.341 1.022 -0.089 RESID 18 (P): ----- 0.110 ----- 1.095 -0.191 ----- RESID 19 (D): ----- 0.179 ----- ----- 0.938 -0.705 RESID 20 (Y): ----- 0.192 ----- -0.609 0.100 -0.065 RESID 21 (A): ----- -0.076 ----- -0.284 0.633 0.002 RESID 22 (G): ----- ----- ----- -0.095 ----- -0.436 RESID 23 (M): ----- -0.119 ----- 1.796 -0.511 0.408 RESID 24 (R): ----- -0.003 ----- -1.103 -0.924 0.289 RESID 25 (A): ----- 0.069 ----- -0.171 0.006 -0.032 RESID 26 (C): ----- 0.060 ----- -2.313 8.837 -0.212 RESID 27 (I): ----- 0.129 ----- -0.080 0.728 -0.121 RESID 28 (G): ----- ----- ----- -0.297 ----- 0.068 RESID 29 (L): ----- -0.168 ----- 0.271 0.596 -0.411 RESID 30 (C): ----- 0.513 ----- ----- 13.143 -0.373 RESID 31 (A): ----- 0.209 ----- 0.472 -0.567 0.661 RESID 32 (P): ----- 0.313 ----- 0.083 -0.460 ----- RESID 33 (A): ----- 0.208 ----- -0.285 0.552 -0.670 RESID 34 (C): ----- 0.608 ----- ----- 13.501 0.153 RESID 35 (L): ----- 0.268 ----- -0.326 0.967 -0.735 RESID 36 (T): ----- 0.157 ----- -2.837 0.652 -0.417 RESID 37 (S): ----- 0.099 ----- ----- 0.195 0.115 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.213 ppm Count: 38 Average Difference: -0.104 +/- 0.188 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.166 ppm Count: 30 Average Difference: 0.243 +/- 1.160 ppm DATA CS_STAT_INFO CB RMS: 5.025 ppm Count: 34 Average Difference: -2.081 +/- 4.643 ppm DATA CS_STAT_INFO HN RMS: 0.356 ppm Count: 34 Average Difference: 0.113 +/- 0.343 ppm ############################################################################ For conformer 22: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.174 4.174 4.096 0.078 RESID 2 (R): CA 59.523 59.523 59.085 0.438 RESID 2 (R): CB 30.068 30.068 30.133 -0.065 RESID 2 (R): H 8.868 8.868 8.765 0.103 RESID 3 (Y): HA 4.283 4.283 4.259 0.024 RESID 3 (Y): CA 61.888 61.888 60.925 0.963 RESID 3 (Y): CB 38.367 38.367 37.983 0.384 RESID 3 (Y): H 8.358 8.358 8.508 -0.150 RESID 4 (Q): HA 3.752 3.752 3.737 0.015 RESID 4 (Q): CA 58.954 58.954 59.455 -0.501 RESID 4 (Q): CB 28.291 28.291 27.797 0.494 RESID 4 (Q): H 8.314 8.314 8.532 -0.218 RESID 5 (D): HA 4.412 4.412 4.409 0.003 RESID 5 (D): CA 57.034 57.034 57.287 -0.253 RESID 5 (D): CB 39.028 39.028 40.938 -1.910 RESID 5 (D): H 8.148 8.148 8.136 0.012 RESID 6 (C): HA 4.186 4.186 4.216 -0.030 RESID 6 (C): CA 60.303 60.303 62.807 -2.504 RESID 6 (C): CB 37.020 37.020 26.420 10.600 RESID 6 (C): H 8.207 8.207 8.150 0.057 RESID 7 (L): HA 3.703 3.703 4.018 -0.315 RESID 7 (L): CA 58.471 58.471 57.729 0.742 RESID 7 (L): CB 42.118 42.118 40.723 1.395 RESID 7 (L): H 8.427 8.427 8.085 0.342 RESID 8 (S): HA 4.207 4.207 3.969 0.238 RESID 8 (S): CA 61.942 61.942 62.243 -0.301 RESID 8 (S): CB 62.941 62.941 62.779 0.162 RESID 8 (S): H 8.397 8.397 8.377 0.020 RESID 9 (E): HA 4.145 4.145 4.019 0.126 RESID 9 (E): CA 59.008 59.008 59.367 -0.359 RESID 9 (E): CB 27.929 27.929 29.484 -1.555 RESID 9 (E): H 8.121 8.121 7.950 0.171 RESID 10 (C): HA 4.253 4.253 4.136 0.117 RESID 10 (C): CA 59.671 59.671 62.848 -3.177 RESID 10 (C): CB 38.421 38.421 26.665 11.756 RESID 10 (C): H 8.396 8.396 8.202 0.194 RESID 11 (N): HA 4.123 4.123 4.359 -0.236 RESID 11 (N): CA 57.101 57.101 56.283 0.818 RESID 11 (N): CB 38.725 38.725 37.738 0.987 RESID 11 (N): H 8.710 8.710 8.712 -0.002 RESID 12 (S): HA 4.211 4.211 4.217 -0.006 RESID 12 (S): CA 61.961 61.961 60.540 1.421 RESID 12 (S): CB 62.948 62.948 63.342 -0.394 RESID 12 (S): H 8.029 8.029 8.296 -0.267 RESID 13 (R): HA 4.182 4.182 4.350 -0.168 RESID 13 (R): CA 59.154 59.154 58.006 1.148 RESID 13 (R): CB 30.091 30.091 31.033 -0.942 RESID 13 (R): H 7.955 7.955 7.795 0.160 RESID 14 (C): HA 4.732 4.732 4.657 0.075 RESID 14 (C): CB 37.752 37.752 26.263 11.489 RESID 14 (C): H 7.926 7.926 8.401 -0.475 RESID 15 (T): HA 4.117 4.117 4.088 0.029 RESID 15 (T): CA 64.667 64.667 64.489 0.178 RESID 15 (T): CB 69.599 69.599 68.459 1.140 RESID 15 (T): H 7.641 7.641 8.158 -0.517 RESID 16 (Y): HA 4.428 4.428 4.432 -0.004 RESID 16 (Y): CB 37.869 37.869 39.039 -1.170 RESID 16 (Y): H 7.370 7.370 7.521 -0.151 RESID 17 (I): HA 4.187 4.187 4.187 0.000 RESID 17 (I): CA 59.521 59.521 59.819 -0.298 RESID 17 (I): CB 38.821 38.821 38.151 0.670 RESID 17 (I): H 7.385 7.385 7.408 -0.023 RESID 18 (P): HA 4.459 4.459 4.409 0.050 RESID 18 (P): CA 64.517 64.517 63.684 0.833 RESID 18 (P): CB 31.720 31.720 32.136 -0.417 RESID 19 (D): HA 4.824 4.824 4.732 0.092 RESID 19 (D): CB 41.791 41.791 40.388 1.403 RESID 19 (D): H 7.527 7.527 8.517 -0.990 RESID 20 (Y): HA 4.206 4.206 3.984 0.222 RESID 20 (Y): CA 61.913 61.913 62.461 -0.548 RESID 20 (Y): CB 38.618 38.618 38.194 0.424 RESID 20 (Y): H 8.858 8.858 9.075 -0.217 RESID 21 (A): HA 3.964 3.964 4.103 -0.139 RESID 21 (A): CA 55.366 55.366 55.501 -0.135 RESID 21 (A): CB 18.060 18.060 17.388 0.672 RESID 21 (A): H 8.669 8.669 8.635 0.034 RESID 22 (G): CA 46.921 46.921 46.669 0.252 RESID 22 (G): H 8.106 8.106 8.444 -0.338 RESID 23 (M): HA 3.983 3.983 4.098 -0.115 RESID 23 (M): CA 60.246 60.246 58.465 1.780 RESID 23 (M): CB 31.953 31.953 32.663 -0.710 RESID 23 (M): H 8.406 8.406 8.369 0.037 RESID 24 (R): HA 3.795 3.795 3.944 -0.149 RESID 24 (R): CA 58.767 58.767 59.876 -1.109 RESID 24 (R): CB 29.097 29.097 30.179 -1.082 RESID 24 (R): H 8.411 8.411 8.764 -0.353 RESID 25 (A): HA 4.133 4.133 4.125 0.008 RESID 25 (A): CA 54.891 54.891 54.946 -0.055 RESID 25 (A): CB 18.060 18.060 18.023 0.036 RESID 25 (A): H 8.004 8.004 8.126 -0.122 RESID 26 (C): HA 4.138 4.138 4.217 -0.079 RESID 26 (C): CA 60.160 60.160 62.111 -1.951 RESID 26 (C): CB 35.207 35.207 26.751 8.456 RESID 26 (C): H 7.761 7.761 7.808 -0.047 RESID 27 (I): HA 3.725 3.725 3.740 -0.015 RESID 27 (I): CA 65.188 65.188 65.005 0.183 RESID 27 (I): CB 38.232 38.232 37.559 0.672 RESID 27 (I): H 8.363 8.363 8.491 -0.128 RESID 28 (G): CA 46.835 46.835 46.576 0.259 RESID 28 (G): H 8.037 8.037 7.939 0.098 RESID 29 (L): HA 4.380 4.380 4.305 0.075 RESID 29 (L): CA 55.833 55.833 56.385 -0.552 RESID 29 (L): CB 42.688 42.688 42.201 0.487 RESID 29 (L): H 7.457 7.457 7.859 -0.402 RESID 30 (C): HA 4.497 4.497 4.028 0.469 RESID 30 (C): CB 38.468 38.468 25.523 12.945 RESID 30 (C): H 7.869 7.869 8.261 -0.392 RESID 31 (A): HA 4.259 4.259 4.100 0.159 RESID 31 (A): CA 57.288 57.288 56.968 0.320 RESID 31 (A): CB 15.569 15.569 16.166 -0.597 RESID 31 (A): H 8.506 8.506 8.034 0.472 RESID 32 (P): HA 4.374 4.374 4.110 0.264 RESID 32 (P): CA 66.018 66.018 66.010 0.008 RESID 32 (P): CB 30.645 30.645 31.146 -0.501 RESID 33 (A): HA 4.241 4.241 4.074 0.167 RESID 33 (A): CA 54.851 54.851 55.246 -0.395 RESID 33 (A): CB 18.667 18.667 18.161 0.506 RESID 33 (A): H 7.427 7.427 8.018 -0.591 RESID 34 (C): HA 4.797 4.797 4.316 0.481 RESID 34 (C): CB 39.519 39.519 25.421 14.098 RESID 34 (C): H 8.137 8.137 8.394 -0.257 RESID 35 (L): HA 4.299 4.299 4.058 0.241 RESID 35 (L): CA 57.660 57.660 57.932 -0.272 RESID 35 (L): CB 42.671 42.671 41.937 0.734 RESID 35 (L): H 7.968 7.968 8.868 -0.900 RESID 36 (T): HA 4.372 4.372 4.121 0.251 RESID 36 (T): CA 62.615 62.615 65.724 -3.109 RESID 36 (T): CB 69.567 69.567 68.904 0.663 RESID 36 (T): H 7.771 7.771 8.134 -0.363 RESID 37 (S): HA 4.535 4.535 4.384 0.151 RESID 37 (S): CB 64.134 64.134 64.040 0.094 RESID 37 (S): H 7.987 7.987 8.110 -0.123 N HA C CA CB H RESID 3 (Y): ----- 0.024 ----- 0.963 0.384 -0.150 RESID 4 (Q): ----- 0.015 ----- -0.501 0.494 -0.218 RESID 5 (D): ----- 0.003 ----- -0.253 -1.910 0.012 RESID 6 (C): ----- -0.030 ----- -2.504 10.600 0.057 RESID 7 (L): ----- -0.315 ----- 0.742 1.395 0.342 RESID 8 (S): ----- 0.238 ----- -0.301 0.162 0.020 RESID 9 (E): ----- 0.126 ----- -0.359 -1.555 0.171 RESID 10 (C): ----- 0.117 ----- -3.177 11.756 0.194 RESID 11 (N): ----- -0.236 ----- 0.818 0.987 -0.002 RESID 12 (S): ----- -0.006 ----- 1.421 -0.394 -0.267 RESID 13 (R): ----- -0.168 ----- 1.148 -0.942 0.160 RESID 14 (C): ----- 0.075 ----- ----- 11.489 -0.475 RESID 15 (T): ----- 0.029 ----- 0.178 1.140 -0.517 RESID 16 (Y): ----- -0.004 ----- ----- -1.170 -0.151 RESID 17 (I): ----- 0.000 ----- -0.298 0.670 -0.023 RESID 18 (P): ----- 0.050 ----- 0.833 -0.417 ----- RESID 19 (D): ----- 0.092 ----- ----- 1.403 -0.990 RESID 20 (Y): ----- 0.222 ----- -0.548 0.424 -0.217 RESID 21 (A): ----- -0.139 ----- -0.135 0.672 0.034 RESID 22 (G): ----- ----- ----- 0.252 ----- -0.338 RESID 23 (M): ----- -0.115 ----- 1.780 -0.710 0.037 RESID 24 (R): ----- -0.149 ----- -1.109 -1.082 -0.353 RESID 25 (A): ----- 0.008 ----- -0.055 0.036 -0.122 RESID 26 (C): ----- -0.079 ----- -1.951 8.456 -0.047 RESID 27 (I): ----- -0.015 ----- 0.183 0.672 -0.128 RESID 28 (G): ----- ----- ----- 0.259 ----- 0.098 RESID 29 (L): ----- 0.075 ----- -0.552 0.487 -0.402 RESID 30 (C): ----- 0.469 ----- ----- 12.945 -0.392 RESID 31 (A): ----- 0.159 ----- 0.320 -0.597 0.472 RESID 32 (P): ----- 0.264 ----- 0.008 -0.501 ----- RESID 33 (A): ----- 0.167 ----- -0.395 0.506 -0.591 RESID 34 (C): ----- 0.481 ----- ----- 14.098 -0.257 RESID 35 (L): ----- 0.241 ----- -0.272 0.734 -0.900 RESID 36 (T): ----- 0.251 ----- -3.109 0.663 -0.363 RESID 37 (S): ----- 0.151 ----- ----- 0.094 -0.123 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.179 ppm Count: 38 Average Difference: -0.070 +/- 0.167 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.189 ppm Count: 30 Average Difference: 0.206 +/- 1.191 ppm DATA CS_STAT_INFO CB RMS: 4.973 ppm Count: 34 Average Difference: -2.086 +/- 4.582 ppm DATA CS_STAT_INFO HN RMS: 0.347 ppm Count: 34 Average Difference: 0.157 +/- 0.315 ppm ############################################################################ For conformer 23: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.174 4.174 4.026 0.148 RESID 2 (R): CA 59.523 59.523 59.644 -0.121 RESID 2 (R): CB 30.068 30.068 30.186 -0.117 RESID 2 (R): H 8.868 8.868 8.680 0.188 RESID 3 (Y): HA 4.283 4.283 4.193 0.090 RESID 3 (Y): CA 61.888 61.888 62.141 -0.253 RESID 3 (Y): CB 38.367 38.367 37.970 0.397 RESID 3 (Y): H 8.358 8.358 8.570 -0.212 RESID 4 (Q): HA 3.752 3.752 3.985 -0.233 RESID 4 (Q): CA 58.954 58.954 59.360 -0.406 RESID 4 (Q): CB 28.291 28.291 27.709 0.582 RESID 4 (Q): H 8.314 8.314 8.561 -0.247 RESID 5 (D): HA 4.412 4.412 4.440 -0.028 RESID 5 (D): CA 57.034 57.034 57.244 -0.210 RESID 5 (D): CB 39.028 39.028 40.883 -1.855 RESID 5 (D): H 8.148 8.148 8.507 -0.359 RESID 6 (C): HA 4.186 4.186 4.065 0.121 RESID 6 (C): CA 60.303 60.303 62.540 -2.237 RESID 6 (C): CB 37.020 37.020 26.297 10.723 RESID 6 (C): H 8.207 8.207 8.053 0.154 RESID 7 (L): HA 3.703 3.703 3.758 -0.055 RESID 7 (L): CA 58.471 58.471 58.299 0.172 RESID 7 (L): CB 42.118 42.118 42.025 0.093 RESID 7 (L): H 8.427 8.427 7.968 0.459 RESID 8 (S): HA 4.207 4.207 3.998 0.209 RESID 8 (S): CA 61.942 61.942 62.407 -0.465 RESID 8 (S): CB 62.941 62.941 62.778 0.163 RESID 8 (S): H 8.397 8.397 8.468 -0.071 RESID 9 (E): HA 4.145 4.145 4.011 0.134 RESID 9 (E): CA 59.008 59.008 59.354 -0.346 RESID 9 (E): CB 27.929 27.929 29.688 -1.759 RESID 9 (E): H 8.121 8.121 7.970 0.151 RESID 10 (C): HA 4.253 4.253 4.063 0.190 RESID 10 (C): CA 59.671 59.671 63.365 -3.694 RESID 10 (C): CB 38.421 38.421 26.486 11.935 RESID 10 (C): H 8.396 8.396 8.323 0.073 RESID 11 (N): HA 4.123 4.123 4.402 -0.279 RESID 11 (N): CA 57.101 57.101 56.176 0.925 RESID 11 (N): CB 38.725 38.725 37.773 0.952 RESID 11 (N): H 8.710 8.710 8.297 0.413 RESID 12 (S): HA 4.211 4.211 4.277 -0.066 RESID 12 (S): CA 61.961 61.961 61.008 0.953 RESID 12 (S): CB 62.948 62.948 62.860 0.088 RESID 12 (S): H 8.029 8.029 8.566 -0.537 RESID 13 (R): HA 4.182 4.182 4.289 -0.107 RESID 13 (R): CA 59.154 59.154 57.979 1.175 RESID 13 (R): CB 30.091 30.091 30.287 -0.196 RESID 13 (R): H 7.955 7.955 7.927 0.028 RESID 14 (C): HA 4.732 4.732 4.498 0.234 RESID 14 (C): CB 37.752 37.752 25.739 12.013 RESID 14 (C): H 7.926 7.926 8.324 -0.398 RESID 15 (T): HA 4.117 4.117 4.111 0.006 RESID 15 (T): CA 64.667 64.667 64.606 0.061 RESID 15 (T): CB 69.599 69.599 68.743 0.856 RESID 15 (T): H 7.641 7.641 8.252 -0.611 RESID 16 (Y): HA 4.428 4.428 4.358 0.070 RESID 16 (Y): CB 37.869 37.869 38.950 -1.081 RESID 16 (Y): H 7.370 7.370 7.475 -0.105 RESID 17 (I): HA 4.187 4.187 4.007 0.180 RESID 17 (I): CA 59.521 59.521 59.879 -0.358 RESID 17 (I): CB 38.821 38.821 37.801 1.020 RESID 17 (I): H 7.385 7.385 7.555 -0.170 RESID 18 (P): HA 4.459 4.459 4.170 0.289 RESID 18 (P): CA 64.517 64.517 62.982 1.535 RESID 18 (P): CB 31.720 31.720 31.608 0.112 RESID 19 (D): HA 4.824 4.824 4.694 0.130 RESID 19 (D): CB 41.791 41.791 43.583 -1.792 RESID 19 (D): H 7.527 7.527 7.555 -0.028 RESID 20 (Y): HA 4.206 4.206 4.050 0.156 RESID 20 (Y): CA 61.913 61.913 61.490 0.423 RESID 20 (Y): CB 38.618 38.618 38.246 0.372 RESID 20 (Y): H 8.858 8.858 8.521 0.337 RESID 21 (A): HA 3.964 3.964 4.067 -0.103 RESID 21 (A): CA 55.366 55.366 55.353 0.013 RESID 21 (A): CB 18.060 18.060 17.967 0.093 RESID 21 (A): H 8.669 8.669 8.185 0.484 RESID 22 (G): CA 46.921 46.921 47.000 -0.079 RESID 22 (G): H 8.106 8.106 8.444 -0.338 RESID 23 (M): HA 3.983 3.983 4.132 -0.149 RESID 23 (M): CA 60.246 60.246 58.506 1.740 RESID 23 (M): CB 31.953 31.953 32.674 -0.721 RESID 23 (M): H 8.406 8.406 8.151 0.255 RESID 24 (R): HA 3.795 3.795 3.959 -0.164 RESID 24 (R): CA 58.767 58.767 59.811 -1.044 RESID 24 (R): CB 29.097 29.097 30.255 -1.158 RESID 24 (R): H 8.411 8.411 8.597 -0.186 RESID 25 (A): HA 4.133 4.133 4.115 0.018 RESID 25 (A): CA 54.891 54.891 55.083 -0.192 RESID 25 (A): CB 18.060 18.060 18.093 -0.033 RESID 25 (A): H 8.004 8.004 8.067 -0.063 RESID 26 (C): HA 4.138 4.138 4.122 0.016 RESID 26 (C): CA 60.160 60.160 62.544 -2.384 RESID 26 (C): CB 35.207 35.207 26.454 8.753 RESID 26 (C): H 7.761 7.761 7.998 -0.237 RESID 27 (I): HA 3.725 3.725 3.908 -0.183 RESID 27 (I): CA 65.188 65.188 64.770 0.418 RESID 27 (I): CB 38.232 38.232 37.557 0.675 RESID 27 (I): H 8.363 8.363 8.645 -0.282 RESID 28 (G): CA 46.835 46.835 47.050 -0.215 RESID 28 (G): H 8.037 8.037 7.991 0.046 RESID 29 (L): HA 4.380 4.380 4.641 -0.261 RESID 29 (L): CA 55.833 55.833 56.003 -0.170 RESID 29 (L): CB 42.688 42.688 42.938 -0.250 RESID 29 (L): H 7.457 7.457 7.724 -0.267 RESID 30 (C): HA 4.497 4.497 4.010 0.487 RESID 30 (C): CB 38.468 38.468 25.571 12.897 RESID 30 (C): H 7.869 7.869 8.529 -0.660 RESID 31 (A): HA 4.259 4.259 3.980 0.279 RESID 31 (A): CA 57.288 57.288 56.924 0.364 RESID 31 (A): CB 15.569 15.569 16.066 -0.497 RESID 31 (A): H 8.506 8.506 7.903 0.603 RESID 32 (P): HA 4.374 4.374 4.033 0.341 RESID 32 (P): CA 66.018 66.018 66.070 -0.052 RESID 32 (P): CB 30.645 30.645 31.088 -0.443 RESID 33 (A): HA 4.241 4.241 3.998 0.243 RESID 33 (A): CA 54.851 54.851 55.304 -0.453 RESID 33 (A): CB 18.667 18.667 18.108 0.559 RESID 33 (A): H 7.427 7.427 7.918 -0.491 RESID 34 (C): HA 4.797 4.797 4.095 0.702 RESID 34 (C): CB 39.519 39.519 25.581 13.938 RESID 34 (C): H 8.137 8.137 7.892 0.245 RESID 35 (L): HA 4.299 4.299 3.842 0.457 RESID 35 (L): CA 57.660 57.660 57.882 -0.222 RESID 35 (L): CB 42.671 42.671 42.189 0.482 RESID 35 (L): H 7.968 7.968 8.389 -0.421 RESID 36 (T): HA 4.372 4.372 4.232 0.140 RESID 36 (T): CA 62.615 62.615 64.872 -2.257 RESID 36 (T): CB 69.567 69.567 68.881 0.686 RESID 36 (T): H 7.771 7.771 7.957 -0.186 RESID 37 (S): HA 4.535 4.535 4.432 0.103 RESID 37 (S): CB 64.134 64.134 63.814 0.320 RESID 37 (S): H 7.987 7.987 7.786 0.201 N HA C CA CB H RESID 3 (Y): ----- 0.090 ----- -0.253 0.397 -0.212 RESID 4 (Q): ----- -0.233 ----- -0.406 0.582 -0.247 RESID 5 (D): ----- -0.028 ----- -0.210 -1.855 -0.359 RESID 6 (C): ----- 0.121 ----- -2.237 10.723 0.154 RESID 7 (L): ----- -0.055 ----- 0.172 0.093 0.459 RESID 8 (S): ----- 0.209 ----- -0.465 0.163 -0.071 RESID 9 (E): ----- 0.134 ----- -0.346 -1.759 0.151 RESID 10 (C): ----- 0.190 ----- -3.694 11.935 0.073 RESID 11 (N): ----- -0.279 ----- 0.925 0.952 0.413 RESID 12 (S): ----- -0.066 ----- 0.953 0.088 -0.537 RESID 13 (R): ----- -0.107 ----- 1.175 -0.196 0.028 RESID 14 (C): ----- 0.234 ----- ----- 12.013 -0.398 RESID 15 (T): ----- 0.006 ----- 0.061 0.856 -0.611 RESID 16 (Y): ----- 0.070 ----- ----- -1.081 -0.105 RESID 17 (I): ----- 0.180 ----- -0.358 1.020 -0.170 RESID 18 (P): ----- 0.289 ----- 1.535 0.112 ----- RESID 19 (D): ----- 0.130 ----- ----- -1.792 -0.028 RESID 20 (Y): ----- 0.156 ----- 0.423 0.372 0.337 RESID 21 (A): ----- -0.103 ----- 0.013 0.093 0.484 RESID 22 (G): ----- ----- ----- -0.079 ----- -0.338 RESID 23 (M): ----- -0.149 ----- 1.740 -0.721 0.255 RESID 24 (R): ----- -0.164 ----- -1.044 -1.158 -0.186 RESID 25 (A): ----- 0.018 ----- -0.192 -0.033 -0.063 RESID 26 (C): ----- 0.016 ----- -2.384 8.753 -0.237 RESID 27 (I): ----- -0.183 ----- 0.418 0.675 -0.282 RESID 28 (G): ----- ----- ----- -0.215 ----- 0.046 RESID 29 (L): ----- -0.261 ----- -0.170 -0.250 -0.267 RESID 30 (C): ----- 0.487 ----- ----- 12.897 -0.660 RESID 31 (A): ----- 0.279 ----- 0.364 -0.497 0.603 RESID 32 (P): ----- 0.341 ----- -0.052 -0.443 ----- RESID 33 (A): ----- 0.243 ----- -0.453 0.559 -0.491 RESID 34 (C): ----- 0.702 ----- ----- 13.938 0.245 RESID 35 (L): ----- 0.457 ----- -0.222 0.482 -0.421 RESID 36 (T): ----- 0.140 ----- -2.257 0.686 -0.186 RESID 37 (S): ----- 0.103 ----- ----- 0.320 0.201 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.230 ppm Count: 38 Average Difference: -0.100 +/- 0.210 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.165 ppm Count: 30 Average Difference: 0.246 +/- 1.158 ppm DATA CS_STAT_INFO CB RMS: 5.021 ppm Count: 34 Average Difference: -1.994 +/- 4.678 ppm DATA CS_STAT_INFO HN RMS: 0.330 ppm Count: 34 Average Difference: 0.066 +/- 0.328 ppm ############################################################################ For conformer 24: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.174 4.174 4.111 0.063 RESID 2 (R): CA 59.523 59.523 59.197 0.326 RESID 2 (R): CB 30.068 30.068 30.144 -0.076 RESID 2 (R): H 8.868 8.868 8.691 0.177 RESID 3 (Y): HA 4.283 4.283 4.129 0.154 RESID 3 (Y): CA 61.888 61.888 61.963 -0.075 RESID 3 (Y): CB 38.367 38.367 38.218 0.149 RESID 3 (Y): H 8.358 8.358 8.540 -0.182 RESID 4 (Q): HA 3.752 3.752 3.943 -0.191 RESID 4 (Q): CA 58.954 58.954 58.810 0.144 RESID 4 (Q): CB 28.291 28.291 27.463 0.828 RESID 4 (Q): H 8.314 8.314 8.639 -0.325 RESID 5 (D): HA 4.412 4.412 4.483 -0.071 RESID 5 (D): CA 57.034 57.034 56.924 0.110 RESID 5 (D): CB 39.028 39.028 40.888 -1.860 RESID 5 (D): H 8.148 8.148 8.268 -0.120 RESID 6 (C): HA 4.186 4.186 4.080 0.106 RESID 6 (C): CA 60.303 60.303 62.633 -2.330 RESID 6 (C): CB 37.020 37.020 26.280 10.740 RESID 6 (C): H 8.207 8.207 8.284 -0.077 RESID 7 (L): HA 3.703 3.703 4.032 -0.329 RESID 7 (L): CA 58.471 58.471 57.941 0.530 RESID 7 (L): CB 42.118 42.118 40.501 1.617 RESID 7 (L): H 8.427 8.427 8.244 0.183 RESID 8 (S): HA 4.207 4.207 3.970 0.237 RESID 8 (S): CA 61.942 61.942 61.971 -0.029 RESID 8 (S): CB 62.941 62.941 63.004 -0.063 RESID 8 (S): H 8.397 8.397 8.162 0.235 RESID 9 (E): HA 4.145 4.145 4.036 0.109 RESID 9 (E): CA 59.008 59.008 59.223 -0.215 RESID 9 (E): CB 27.929 27.929 29.712 -1.783 RESID 9 (E): H 8.121 8.121 8.137 -0.016 RESID 10 (C): HA 4.253 4.253 4.002 0.251 RESID 10 (C): CA 59.671 59.671 62.471 -2.800 RESID 10 (C): CB 38.421 38.421 25.803 12.618 RESID 10 (C): H 8.396 8.396 8.088 0.308 RESID 11 (N): HA 4.123 4.123 4.359 -0.236 RESID 11 (N): CA 57.101 57.101 56.930 0.171 RESID 11 (N): CB 38.725 38.725 38.415 0.310 RESID 11 (N): H 8.710 8.710 8.633 0.077 RESID 12 (S): HA 4.211 4.211 4.221 -0.010 RESID 12 (S): CA 61.961 61.961 61.100 0.861 RESID 12 (S): CB 62.948 62.948 63.270 -0.322 RESID 12 (S): H 8.029 8.029 8.086 -0.057 RESID 13 (R): HA 4.182 4.182 4.233 -0.051 RESID 13 (R): CA 59.154 59.154 58.190 0.964 RESID 13 (R): CB 30.091 30.091 30.991 -0.901 RESID 13 (R): H 7.955 7.955 7.710 0.245 RESID 14 (C): HA 4.732 4.732 4.710 0.022 RESID 14 (C): CB 37.752 37.752 25.630 12.123 RESID 14 (C): H 7.926 7.926 8.674 -0.748 RESID 15 (T): HA 4.117 4.117 4.113 0.004 RESID 15 (T): CA 64.667 64.667 63.772 0.895 RESID 15 (T): CB 69.599 69.599 68.231 1.368 RESID 15 (T): H 7.641 7.641 8.103 -0.462 RESID 16 (Y): HA 4.428 4.428 4.395 0.033 RESID 16 (Y): CB 37.869 37.869 38.974 -1.105 RESID 16 (Y): H 7.370 7.370 7.494 -0.124 RESID 17 (I): HA 4.187 4.187 4.288 -0.101 RESID 17 (I): CA 59.521 59.521 58.499 1.022 RESID 17 (I): CB 38.821 38.821 38.176 0.645 RESID 17 (I): H 7.385 7.385 7.505 -0.120 RESID 18 (P): HA 4.459 4.459 4.157 0.302 RESID 18 (P): CA 64.517 64.517 63.259 1.258 RESID 18 (P): CB 31.720 31.720 31.867 -0.147 RESID 19 (D): HA 4.824 4.824 4.519 0.305 RESID 19 (D): CB 41.791 41.791 41.863 -0.072 RESID 19 (D): H 7.527 7.527 7.535 -0.008 RESID 20 (Y): HA 4.206 4.206 3.987 0.219 RESID 20 (Y): CA 61.913 61.913 62.045 -0.132 RESID 20 (Y): CB 38.618 38.618 37.782 0.836 RESID 20 (Y): H 8.858 8.858 8.662 0.196 RESID 21 (A): HA 3.964 3.964 4.179 -0.215 RESID 21 (A): CA 55.366 55.366 55.447 -0.081 RESID 21 (A): CB 18.060 18.060 17.471 0.589 RESID 21 (A): H 8.669 8.669 8.561 0.108 RESID 22 (G): CA 46.921 46.921 47.007 -0.086 RESID 22 (G): H 8.106 8.106 8.559 -0.453 RESID 23 (M): HA 3.983 3.983 4.132 -0.149 RESID 23 (M): CA 60.246 60.246 59.348 0.898 RESID 23 (M): CB 31.953 31.953 32.673 -0.720 RESID 23 (M): H 8.406 8.406 8.180 0.226 RESID 24 (R): HA 3.795 3.795 4.021 -0.226 RESID 24 (R): CA 58.767 58.767 59.609 -0.842 RESID 24 (R): CB 29.097 29.097 30.369 -1.272 RESID 24 (R): H 8.411 8.411 8.276 0.135 RESID 25 (A): HA 4.133 4.133 4.138 -0.005 RESID 25 (A): CA 54.891 54.891 54.949 -0.058 RESID 25 (A): CB 18.060 18.060 18.230 -0.170 RESID 25 (A): H 8.004 8.004 8.076 -0.072 RESID 26 (C): HA 4.138 4.138 4.144 -0.006 RESID 26 (C): CA 60.160 60.160 62.620 -2.460 RESID 26 (C): CB 35.207 35.207 26.529 8.678 RESID 26 (C): H 7.761 7.761 8.315 -0.554 RESID 27 (I): HA 3.725 3.725 3.928 -0.203 RESID 27 (I): CA 65.188 65.188 64.287 0.901 RESID 27 (I): CB 38.232 38.232 37.670 0.561 RESID 27 (I): H 8.363 8.363 8.426 -0.063 RESID 28 (G): CA 46.835 46.835 46.456 0.379 RESID 28 (G): H 8.037 8.037 7.885 0.152 RESID 29 (L): HA 4.380 4.380 4.709 -0.329 RESID 29 (L): CA 55.833 55.833 55.796 0.037 RESID 29 (L): CB 42.688 42.688 42.993 -0.305 RESID 29 (L): H 7.457 7.457 7.625 -0.168 RESID 30 (C): HA 4.497 4.497 4.181 0.316 RESID 30 (C): CB 38.468 38.468 25.709 12.759 RESID 30 (C): H 7.869 7.869 8.487 -0.618 RESID 31 (A): HA 4.259 4.259 4.116 0.143 RESID 31 (A): CA 57.288 57.288 56.096 1.192 RESID 31 (A): CB 15.569 15.569 16.135 -0.566 RESID 31 (A): H 8.506 8.506 7.974 0.532 RESID 32 (P): HA 4.374 4.374 4.127 0.247 RESID 32 (P): CA 66.018 66.018 66.064 -0.046 RESID 32 (P): CB 30.645 30.645 31.200 -0.555 RESID 33 (A): HA 4.241 4.241 4.059 0.182 RESID 33 (A): CA 54.851 54.851 55.231 -0.380 RESID 33 (A): CB 18.667 18.667 18.182 0.485 RESID 33 (A): H 7.427 7.427 7.931 -0.504 RESID 34 (C): HA 4.797 4.797 4.254 0.543 RESID 34 (C): CB 39.519 39.519 26.412 13.107 RESID 34 (C): H 8.137 8.137 7.892 0.245 RESID 35 (L): HA 4.299 4.299 4.278 0.021 RESID 35 (L): CA 57.660 57.660 57.828 -0.168 RESID 35 (L): CB 42.671 42.671 41.312 1.359 RESID 35 (L): H 7.968 7.968 8.647 -0.679 RESID 36 (T): HA 4.372 4.372 4.218 0.154 RESID 36 (T): CA 62.615 62.615 64.943 -2.328 RESID 36 (T): CB 69.567 69.567 69.101 0.466 RESID 36 (T): H 7.771 7.771 7.986 -0.215 RESID 37 (S): HA 4.535 4.535 4.532 0.003 RESID 37 (S): CB 64.134 64.134 64.364 -0.230 RESID 37 (S): H 7.987 7.987 8.022 -0.035 N HA C CA CB H RESID 3 (Y): ----- 0.154 ----- -0.075 0.149 -0.182 RESID 4 (Q): ----- -0.191 ----- 0.144 0.828 -0.325 RESID 5 (D): ----- -0.071 ----- 0.110 -1.860 -0.120 RESID 6 (C): ----- 0.106 ----- -2.330 10.740 -0.077 RESID 7 (L): ----- -0.329 ----- 0.530 1.617 0.183 RESID 8 (S): ----- 0.237 ----- -0.029 -0.063 0.235 RESID 9 (E): ----- 0.109 ----- -0.215 -1.783 -0.016 RESID 10 (C): ----- 0.251 ----- -2.800 12.618 0.308 RESID 11 (N): ----- -0.236 ----- 0.171 0.310 0.077 RESID 12 (S): ----- -0.010 ----- 0.861 -0.322 -0.057 RESID 13 (R): ----- -0.051 ----- 0.964 -0.901 0.245 RESID 14 (C): ----- 0.022 ----- ----- 12.123 -0.748 RESID 15 (T): ----- 0.004 ----- 0.895 1.368 -0.462 RESID 16 (Y): ----- 0.033 ----- ----- -1.105 -0.124 RESID 17 (I): ----- -0.101 ----- 1.022 0.645 -0.120 RESID 18 (P): ----- 0.302 ----- 1.258 -0.147 ----- RESID 19 (D): ----- 0.305 ----- ----- -0.072 -0.008 RESID 20 (Y): ----- 0.219 ----- -0.132 0.836 0.196 RESID 21 (A): ----- -0.215 ----- -0.081 0.589 0.108 RESID 22 (G): ----- ----- ----- -0.086 ----- -0.453 RESID 23 (M): ----- -0.149 ----- 0.898 -0.720 0.226 RESID 24 (R): ----- -0.226 ----- -0.842 -1.272 0.135 RESID 25 (A): ----- -0.005 ----- -0.058 -0.170 -0.072 RESID 26 (C): ----- -0.006 ----- -2.460 8.678 -0.554 RESID 27 (I): ----- -0.203 ----- 0.901 0.561 -0.063 RESID 28 (G): ----- ----- ----- 0.379 ----- 0.152 RESID 29 (L): ----- -0.329 ----- 0.037 -0.305 -0.168 RESID 30 (C): ----- 0.316 ----- ----- 12.759 -0.618 RESID 31 (A): ----- 0.143 ----- 1.192 -0.566 0.532 RESID 32 (P): ----- 0.247 ----- -0.046 -0.555 ----- RESID 33 (A): ----- 0.182 ----- -0.380 0.485 -0.504 RESID 34 (C): ----- 0.543 ----- ----- 13.107 0.245 RESID 35 (L): ----- 0.021 ----- -0.168 1.359 -0.679 RESID 36 (T): ----- 0.154 ----- -2.328 0.466 -0.215 RESID 37 (S): ----- 0.003 ----- ----- -0.230 -0.035 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.198 ppm Count: 38 Average Difference: -0.044 +/- 0.196 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.072 ppm Count: 30 Average Difference: 0.078 +/- 1.087 ppm DATA CS_STAT_INFO CB RMS: 5.007 ppm Count: 34 Average Difference: -2.032 +/- 4.645 ppm DATA CS_STAT_INFO HN RMS: 0.317 ppm Count: 34 Average Difference: 0.082 +/- 0.311 ppm ############################################################################ For conformer 25: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.174 4.174 4.241 -0.067 RESID 2 (R): CA 59.523 59.523 58.544 0.979 RESID 2 (R): CB 30.068 30.068 30.233 -0.164 RESID 2 (R): H 8.868 8.868 8.411 0.457 RESID 3 (Y): HA 4.283 4.283 4.222 0.061 RESID 3 (Y): CA 61.888 61.888 61.756 0.132 RESID 3 (Y): CB 38.367 38.367 38.022 0.345 RESID 3 (Y): H 8.358 8.358 8.523 -0.165 RESID 4 (Q): HA 3.752 3.752 4.137 -0.385 RESID 4 (Q): CA 58.954 58.954 59.183 -0.229 RESID 4 (Q): CB 28.291 28.291 27.653 0.638 RESID 4 (Q): H 8.314 8.314 8.710 -0.396 RESID 5 (D): HA 4.412 4.412 4.476 -0.064 RESID 5 (D): CA 57.034 57.034 57.723 -0.689 RESID 5 (D): CB 39.028 39.028 41.099 -2.071 RESID 5 (D): H 8.148 8.148 8.317 -0.169 RESID 6 (C): HA 4.186 4.186 4.077 0.109 RESID 6 (C): CA 60.303 60.303 62.451 -2.148 RESID 6 (C): CB 37.020 37.020 25.914 11.106 RESID 6 (C): H 8.207 8.207 8.315 -0.108 RESID 7 (L): HA 3.703 3.703 4.031 -0.328 RESID 7 (L): CA 58.471 58.471 57.851 0.620 RESID 7 (L): CB 42.118 42.118 41.209 0.909 RESID 7 (L): H 8.427 8.427 8.312 0.115 RESID 8 (S): HA 4.207 4.207 4.048 0.159 RESID 8 (S): CA 61.942 61.942 62.106 -0.164 RESID 8 (S): CB 62.941 62.941 62.451 0.490 RESID 8 (S): H 8.397 8.397 8.405 -0.008 RESID 9 (E): HA 4.145 4.145 4.099 0.046 RESID 9 (E): CA 59.008 59.008 59.395 -0.387 RESID 9 (E): CB 27.929 27.929 29.709 -1.780 RESID 9 (E): H 8.121 8.121 8.363 -0.242 RESID 10 (C): HA 4.253 4.253 4.103 0.150 RESID 10 (C): CA 59.671 59.671 62.624 -2.953 RESID 10 (C): CB 38.421 38.421 25.578 12.843 RESID 10 (C): H 8.396 8.396 8.113 0.283 RESID 11 (N): HA 4.123 4.123 4.465 -0.342 RESID 11 (N): CA 57.101 57.101 56.596 0.505 RESID 11 (N): CB 38.725 38.725 38.373 0.352 RESID 11 (N): H 8.710 8.710 8.705 0.005 RESID 12 (S): HA 4.211 4.211 4.290 -0.079 RESID 12 (S): CA 61.961 61.961 60.568 1.393 RESID 12 (S): CB 62.948 62.948 63.122 -0.174 RESID 12 (S): H 8.029 8.029 8.069 -0.040 RESID 13 (R): HA 4.182 4.182 4.355 -0.173 RESID 13 (R): CA 59.154 59.154 58.710 0.444 RESID 13 (R): CB 30.091 30.091 31.017 -0.926 RESID 13 (R): H 7.955 7.955 7.853 0.102 RESID 14 (C): HA 4.732 4.732 4.684 0.048 RESID 14 (C): CB 37.752 37.752 25.596 12.156 RESID 14 (C): H 7.926 7.926 8.488 -0.562 RESID 15 (T): HA 4.117 4.117 4.130 -0.013 RESID 15 (T): CA 64.667 64.667 64.355 0.312 RESID 15 (T): CB 69.599 69.599 68.739 0.860 RESID 15 (T): H 7.641 7.641 8.097 -0.456 RESID 16 (Y): HA 4.428 4.428 4.418 0.010 RESID 16 (Y): CB 37.869 37.869 39.022 -1.153 RESID 16 (Y): H 7.370 7.370 7.523 -0.153 RESID 17 (I): HA 4.187 4.187 4.092 0.095 RESID 17 (I): CA 59.521 59.521 58.806 0.715 RESID 17 (I): CB 38.821 38.821 37.118 1.703 RESID 17 (I): H 7.385 7.385 7.563 -0.178 RESID 18 (P): HA 4.459 4.459 4.296 0.163 RESID 18 (P): CA 64.517 64.517 63.032 1.485 RESID 18 (P): CB 31.720 31.720 31.862 -0.142 RESID 19 (D): HA 4.824 4.824 4.688 0.136 RESID 19 (D): CB 41.791 41.791 43.651 -1.860 RESID 19 (D): H 7.527 7.527 7.510 0.017 RESID 20 (Y): HA 4.206 4.206 4.085 0.121 RESID 20 (Y): CA 61.913 61.913 61.407 0.506 RESID 20 (Y): CB 38.618 38.618 37.322 1.296 RESID 20 (Y): H 8.858 8.858 8.517 0.341 RESID 21 (A): HA 3.964 3.964 4.051 -0.087 RESID 21 (A): CA 55.366 55.366 55.098 0.268 RESID 21 (A): CB 18.060 18.060 17.785 0.275 RESID 21 (A): H 8.669 8.669 7.769 0.900 RESID 22 (G): CA 46.921 46.921 46.995 -0.073 RESID 22 (G): H 8.106 8.106 8.258 -0.151 RESID 23 (M): HA 3.983 3.983 4.072 -0.089 RESID 23 (M): CA 60.246 60.246 58.980 1.266 RESID 23 (M): CB 31.953 31.953 32.586 -0.633 RESID 23 (M): H 8.406 8.406 8.356 0.050 RESID 24 (R): HA 3.795 3.795 3.963 -0.168 RESID 24 (R): CA 58.767 58.767 59.829 -1.062 RESID 24 (R): CB 29.097 29.097 30.225 -1.128 RESID 24 (R): H 8.411 8.411 8.617 -0.206 RESID 25 (A): HA 4.133 4.133 4.113 0.020 RESID 25 (A): CA 54.891 54.891 54.999 -0.108 RESID 25 (A): CB 18.060 18.060 18.156 -0.096 RESID 25 (A): H 8.004 8.004 8.106 -0.102 RESID 26 (C): HA 4.138 4.138 4.125 0.013 RESID 26 (C): CA 60.160 60.160 62.473 -2.313 RESID 26 (C): CB 35.207 35.207 26.553 8.654 RESID 26 (C): H 7.761 7.761 8.314 -0.553 RESID 27 (I): HA 3.725 3.725 3.748 -0.023 RESID 27 (I): CA 65.188 65.188 64.806 0.382 RESID 27 (I): CB 38.232 38.232 37.556 0.676 RESID 27 (I): H 8.363 8.363 8.646 -0.283 RESID 28 (G): CA 46.835 46.835 46.750 0.085 RESID 28 (G): H 8.037 8.037 8.177 -0.140 RESID 29 (L): HA 4.380 4.380 4.679 -0.299 RESID 29 (L): CA 55.833 55.833 55.457 0.376 RESID 29 (L): CB 42.688 42.688 42.713 -0.025 RESID 29 (L): H 7.457 7.457 7.642 -0.185 RESID 30 (C): HA 4.497 4.497 3.967 0.530 RESID 30 (C): CB 38.468 38.468 25.289 13.179 RESID 30 (C): H 7.869 7.869 8.246 -0.377 RESID 31 (A): HA 4.259 4.259 3.832 0.427 RESID 31 (A): CA 57.288 57.288 56.918 0.370 RESID 31 (A): CB 15.569 15.569 15.975 -0.406 RESID 31 (A): H 8.506 8.506 7.892 0.614 RESID 32 (P): HA 4.374 4.374 4.118 0.256 RESID 32 (P): CA 66.018 66.018 66.101 -0.083 RESID 32 (P): CB 30.645 30.645 31.085 -0.440 RESID 33 (A): HA 4.241 4.241 4.031 0.210 RESID 33 (A): CA 54.851 54.851 55.274 -0.423 RESID 33 (A): CB 18.667 18.667 18.087 0.580 RESID 33 (A): H 7.427 7.427 7.928 -0.501 RESID 34 (C): HA 4.797 4.797 4.117 0.680 RESID 34 (C): CB 39.519 39.519 25.540 13.979 RESID 34 (C): H 8.137 8.137 8.308 -0.171 RESID 35 (L): HA 4.299 4.299 4.229 0.070 RESID 35 (L): CA 57.660 57.660 57.674 -0.014 RESID 35 (L): CB 42.671 42.671 41.357 1.314 RESID 35 (L): H 7.968 7.968 8.525 -0.557 RESID 36 (T): HA 4.372 4.372 4.099 0.273 RESID 36 (T): CA 62.615 62.615 64.914 -2.299 RESID 36 (T): CB 69.567 69.567 68.912 0.655 RESID 36 (T): H 7.771 7.771 8.226 -0.455 RESID 37 (S): HA 4.535 4.535 4.511 0.024 RESID 37 (S): CB 64.134 64.134 64.471 -0.337 RESID 37 (S): H 7.987 7.987 8.157 -0.170 N HA C CA CB H RESID 3 (Y): ----- 0.061 ----- 0.132 0.345 -0.165 RESID 4 (Q): ----- -0.385 ----- -0.229 0.638 -0.396 RESID 5 (D): ----- -0.064 ----- -0.689 -2.071 -0.169 RESID 6 (C): ----- 0.109 ----- -2.148 11.106 -0.108 RESID 7 (L): ----- -0.328 ----- 0.620 0.909 0.115 RESID 8 (S): ----- 0.159 ----- -0.164 0.490 -0.008 RESID 9 (E): ----- 0.046 ----- -0.387 -1.780 -0.242 RESID 10 (C): ----- 0.150 ----- -2.953 12.843 0.283 RESID 11 (N): ----- -0.342 ----- 0.505 0.352 0.005 RESID 12 (S): ----- -0.079 ----- 1.393 -0.174 -0.040 RESID 13 (R): ----- -0.173 ----- 0.444 -0.926 0.102 RESID 14 (C): ----- 0.048 ----- ----- 12.156 -0.562 RESID 15 (T): ----- -0.013 ----- 0.312 0.860 -0.456 RESID 16 (Y): ----- 0.010 ----- ----- -1.153 -0.153 RESID 17 (I): ----- 0.095 ----- 0.715 1.703 -0.178 RESID 18 (P): ----- 0.163 ----- 1.485 -0.142 ----- RESID 19 (D): ----- 0.136 ----- ----- -1.860 0.017 RESID 20 (Y): ----- 0.121 ----- 0.506 1.296 0.341 RESID 21 (A): ----- -0.087 ----- 0.268 0.275 0.900 RESID 22 (G): ----- ----- ----- -0.073 ----- -0.151 RESID 23 (M): ----- -0.089 ----- 1.266 -0.633 0.050 RESID 24 (R): ----- -0.168 ----- -1.062 -1.128 -0.206 RESID 25 (A): ----- 0.020 ----- -0.108 -0.096 -0.102 RESID 26 (C): ----- 0.013 ----- -2.313 8.654 -0.553 RESID 27 (I): ----- -0.023 ----- 0.382 0.676 -0.283 RESID 28 (G): ----- ----- ----- 0.085 ----- -0.140 RESID 29 (L): ----- -0.299 ----- 0.376 -0.025 -0.185 RESID 30 (C): ----- 0.530 ----- ----- 13.179 -0.377 RESID 31 (A): ----- 0.427 ----- 0.370 -0.406 0.614 RESID 32 (P): ----- 0.256 ----- -0.083 -0.440 ----- RESID 33 (A): ----- 0.210 ----- -0.423 0.580 -0.501 RESID 34 (C): ----- 0.680 ----- ----- 13.979 -0.171 RESID 35 (L): ----- 0.070 ----- -0.014 1.314 -0.557 RESID 36 (T): ----- 0.273 ----- -2.299 0.655 -0.455 RESID 37 (S): ----- 0.024 ----- ----- -0.337 -0.170 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.227 ppm Count: 38 Average Difference: -0.058 +/- 0.222 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.079 ppm Count: 30 Average Difference: 0.104 +/- 1.092 ppm DATA CS_STAT_INFO CB RMS: 5.160 ppm Count: 34 Average Difference: -2.079 +/- 4.794 ppm DATA CS_STAT_INFO HN RMS: 0.342 ppm Count: 34 Average Difference: 0.101 +/- 0.331 ppm